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/SL1-042a52b5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SL1-042a52b5/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/SL1-042a52b5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SL1-042a52b5/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/SL1-042a52b5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SL1-042a52b5/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/SL1-042a52b5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SL1-042a52b5/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/SL1-042a52b5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SL1-042a52b5/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/SL1-042a52b5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SL1-042a52b5/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/SL1-042a52b5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SL1-042a52b5/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/SL1-042a52b5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SL1-042a52b5/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/SL1-042a52b5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SL1-042a52b5/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/SL1-042a52b5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SL1-042a52b5/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: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -468.623017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.623017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.099860 (E_RNA) where: Base-Base interactions energy: -311.746 where: short stacking energy: -157.394 Base-Backbone interact. energy: 1.112 local terms energy: -158.465759 where: bonds (distance) C4'-P energy: -36.205 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -38.836 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -437.110882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.110882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.315944 (E_RNA) where: Base-Base interactions energy: -292.243 where: short stacking energy: -144.458 Base-Backbone interact. energy: 0.608 local terms energy: -145.681162 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -37.491 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: 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: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -488.232738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.232738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.513534 (E_RNA) where: Base-Base interactions energy: -331.628 where: short stacking energy: -157.436 Base-Backbone interact. energy: -1.848 local terms energy: -155.036903 where: bonds (distance) C4'-P energy: -33.624 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -29.922 tors. eta vs tors. theta energy: -35.089 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 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: 2 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -458.621015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.621015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.824364 (E_RNA) where: Base-Base interactions energy: -294.886 where: short stacking energy: -136.376 Base-Backbone interact. energy: -0.700 local terms energy: -163.238557 where: bonds (distance) C4'-P energy: -32.733 bonds (distance) P-C4' energy: -32.977 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -28.923 tors. eta vs tors. theta energy: -37.858 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 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: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -525.075325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.075325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.145015 (E_RNA) where: Base-Base interactions energy: -367.692 where: short stacking energy: -174.887 Base-Backbone interact. energy: -1.059 local terms energy: -156.394470 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -44.325 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: 7 Temperature: 1.000000 Total energy: -507.526793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.526793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.596266 (E_RNA) where: Base-Base interactions energy: -320.535 where: short stacking energy: -169.574 Base-Backbone interact. energy: -0.253 local terms energy: -186.808806 where: bonds (distance) C4'-P energy: -40.378 bonds (distance) P-C4' energy: -35.906 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -52.171 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -501.804807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.804807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.994860 (E_RNA) where: Base-Base interactions energy: -334.866 where: short stacking energy: -162.326 Base-Backbone interact. energy: -0.432 local terms energy: -166.696614 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -38.715 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -46.968 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: 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: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -564.460936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.460936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.538364 (E_RNA) where: Base-Base interactions energy: -385.510 where: short stacking energy: -167.333 Base-Backbone interact. energy: 0.223 local terms energy: -179.251744 where: bonds (distance) C4'-P energy: -34.702 bonds (distance) P-C4' energy: -33.364 flat angles C4'-P-C4' energy: -40.434 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -43.374 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: 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: -541.066618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.066618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.066618 (E_RNA) where: Base-Base interactions energy: -377.014 where: short stacking energy: -172.901 Base-Backbone interact. energy: -0.104 local terms energy: -163.948410 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -39.262 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: -0.000 (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: 8 Temperature: 1.050000 Total energy: -494.306645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.306645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.329466 (E_RNA) where: Base-Base interactions energy: -339.664 where: short stacking energy: -149.104 Base-Backbone interact. energy: -0.675 local terms energy: -153.991334 where: bonds (distance) C4'-P energy: -33.216 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -36.073 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 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: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -562.235634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.235634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.301264 (E_RNA) where: Base-Base interactions energy: -386.028 where: short stacking energy: -168.730 Base-Backbone interact. energy: -0.756 local terms energy: -175.517983 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -35.743 flat angles C4'-P-C4' energy: -40.012 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -45.995 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: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -540.582433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.582433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.628667 (E_RNA) where: Base-Base interactions energy: -375.259 where: short stacking energy: -187.059 Base-Backbone interact. energy: -0.840 local terms energy: -164.529825 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -38.437 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -50.943 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: 9 Temperature: 1.000000 Total energy: -529.605001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.605001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.740134 (E_RNA) where: Base-Base interactions energy: -368.657 where: short stacking energy: -160.233 Base-Backbone interact. energy: 0.223 local terms energy: -161.305938 where: bonds (distance) C4'-P energy: -36.681 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -42.629 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 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: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -493.463636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.463636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.080928 (E_RNA) where: Base-Base interactions energy: -332.499 where: short stacking energy: -151.477 Base-Backbone interact. energy: -0.748 local terms energy: -160.833712 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -35.471 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -41.021 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: 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: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -372.224148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.224148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.697484 (E_RNA) where: Base-Base interactions energy: -244.301 where: short stacking energy: -119.172 Base-Backbone interact. energy: -0.297 local terms energy: -128.100183 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -27.443 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -334.276768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.276768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.667065 (E_RNA) where: Base-Base interactions energy: -212.530 where: short stacking energy: -102.864 Base-Backbone interact. energy: -1.066 local terms energy: -121.071318 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -15.034 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: 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: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -560.692931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.692931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.897502 (E_RNA) where: Base-Base interactions energy: -374.793 where: short stacking energy: -182.382 Base-Backbone interact. energy: -1.134 local terms energy: -184.970816 where: bonds (distance) C4'-P energy: -33.319 bonds (distance) P-C4' energy: -35.083 flat angles C4'-P-C4' energy: -36.186 flat angles P-C4'-P energy: -29.390 tors. eta vs tors. theta energy: -50.993 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -569.656571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.656571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.822069 (E_RNA) where: Base-Base interactions energy: -415.507 where: short stacking energy: -172.897 Base-Backbone interact. energy: 2.042 local terms energy: -156.356469 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -35.948 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -41.551 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: 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: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -516.050874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.050874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.061655 (E_RNA) where: Base-Base interactions energy: -349.899 where: short stacking energy: -169.707 Base-Backbone interact. energy: -0.198 local terms energy: -165.963708 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -33.143 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -46.684 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 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: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -488.930867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.930867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.229779 (E_RNA) where: Base-Base interactions energy: -335.567 where: short stacking energy: -154.372 Base-Backbone interact. energy: 0.990 local terms energy: -154.653668 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -33.314 flat angles C4'-P-C4' energy: -36.858 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -37.612 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: 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: 9 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -338.153777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.153777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.294341 (E_RNA) where: Base-Base interactions energy: -214.757 where: short stacking energy: -122.496 Base-Backbone interact. energy: -0.176 local terms energy: -123.361899 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -19.631 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: 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: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -336.433652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.433652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.685059 (E_RNA) where: Base-Base interactions energy: -211.704 where: short stacking energy: -104.140 Base-Backbone interact. energy: 1.562 local terms energy: -126.542847 where: bonds (distance) C4'-P energy: -31.204 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -24.659 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -555.880962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.880962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.914472 (E_RNA) where: Base-Base interactions energy: -376.147 where: short stacking energy: -178.176 Base-Backbone interact. energy: -0.079 local terms energy: -179.688388 where: bonds (distance) C4'-P energy: -31.944 bonds (distance) P-C4' energy: -34.504 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -53.060 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 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: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -534.781873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.781873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.818438 (E_RNA) where: Base-Base interactions energy: -367.568 where: short stacking energy: -141.415 Base-Backbone interact. energy: -0.755 local terms energy: -166.494856 where: bonds (distance) C4'-P energy: -33.364 bonds (distance) P-C4' energy: -34.804 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -35.032 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 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: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -514.159203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.159203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.163288 (E_RNA) where: Base-Base interactions energy: -355.854 where: short stacking energy: -168.078 Base-Backbone interact. energy: -1.157 local terms energy: -157.152364 where: bonds (distance) C4'-P energy: -32.732 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -45.086 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: 11 Temperature: 1.150000 Total energy: -499.404011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.404011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.538783 (E_RNA) where: Base-Base interactions energy: -349.540 where: short stacking energy: -156.311 Base-Backbone interact. energy: -0.403 local terms energy: -149.595910 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -36.974 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -45.587 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: 11 Temperature: 1.200000 Total energy: -408.720660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.720660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.288044 (E_RNA) where: Base-Base interactions energy: -279.733 where: short stacking energy: -129.068 Base-Backbone interact. energy: -0.949 local terms energy: -128.606141 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -24.895 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -344.871433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.871433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.256635 (E_RNA) where: Base-Base interactions energy: -225.513 where: short stacking energy: -117.422 Base-Backbone interact. energy: -0.256 local terms energy: -119.487635 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -19.183 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -20.834 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: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -337.432407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.432407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.543931 (E_RNA) where: Base-Base interactions energy: -203.275 where: short stacking energy: -107.552 Base-Backbone interact. energy: -1.192 local terms energy: -133.077123 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -27.024 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -327.045496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.045496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.322670 (E_RNA) where: Base-Base interactions energy: -209.873 where: short stacking energy: -113.550 Base-Backbone interact. energy: -0.124 local terms energy: -117.324819 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -21.206 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -31.668 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: 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: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -570.095067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.095067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.761209 (E_RNA) where: Base-Base interactions energy: -384.871 where: short stacking energy: -182.061 Base-Backbone interact. energy: -0.749 local terms energy: -185.141564 where: bonds (distance) C4'-P energy: -30.850 bonds (distance) P-C4' energy: -39.375 flat angles C4'-P-C4' energy: -37.312 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -51.192 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -538.753367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.753367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.051911 (E_RNA) where: Base-Base interactions energy: -371.007 where: short stacking energy: -160.345 Base-Backbone interact. energy: -0.172 local terms energy: -167.873681 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -36.218 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -44.132 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -498.513027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.513027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.533799 (E_RNA) where: Base-Base interactions energy: -346.800 where: short stacking energy: -142.911 Base-Backbone interact. energy: -0.306 local terms energy: -151.427376 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -37.132 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: 12 Temperature: 1.150000 Total energy: -509.454834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.454834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.536315 (E_RNA) where: Base-Base interactions energy: -346.219 where: short stacking energy: -165.945 Base-Backbone interact. energy: 2.076 local terms energy: -165.393831 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -48.642 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: 12 Temperature: 1.200000 Total energy: -418.979396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.979396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.126151 (E_RNA) where: Base-Base interactions energy: -275.425 where: short stacking energy: -142.498 Base-Backbone interact. energy: -1.650 local terms energy: -143.051093 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -33.651 Dist. restrs. and SS energy: 1.147 (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: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -355.085370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.085370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.324806 (E_RNA) where: Base-Base interactions energy: -239.786 where: short stacking energy: -121.899 Base-Backbone interact. energy: 1.103 local terms energy: -116.641534 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -23.400 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: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -337.413307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.413307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.691627 (E_RNA) where: Base-Base interactions energy: -203.949 where: short stacking energy: -116.267 Base-Backbone interact. energy: -0.567 local terms energy: -133.175665 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -36.688 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -22.456 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -311.424022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.424022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.445029 (E_RNA) where: Base-Base interactions energy: -196.502 where: short stacking energy: -94.669 Base-Backbone interact. energy: -0.350 local terms energy: -114.593331 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -39.656 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -18.570 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: 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: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -553.615123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.615123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.683502 (E_RNA) where: Base-Base interactions energy: -389.270 where: short stacking energy: -183.689 Base-Backbone interact. energy: -0.239 local terms energy: -164.174630 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -51.011 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -525.415294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.415294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.562883 (E_RNA) where: Base-Base interactions energy: -358.740 where: short stacking energy: -170.724 Base-Backbone interact. energy: -0.114 local terms energy: -166.709520 where: bonds (distance) C4'-P energy: -30.592 bonds (distance) P-C4' energy: -35.633 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -49.002 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: 5 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -525.210332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.210332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.407037 (E_RNA) where: Base-Base interactions energy: -371.646 where: short stacking energy: -166.873 Base-Backbone interact. energy: 0.536 local terms energy: -154.296669 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -40.677 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -41.527 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -528.008555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.008555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.231534 (E_RNA) where: Base-Base interactions energy: -371.463 where: short stacking energy: -166.876 Base-Backbone interact. energy: -0.617 local terms energy: -156.152315 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -34.360 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -45.209 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -442.099672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.099672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.283185 (E_RNA) where: Base-Base interactions energy: -297.777 where: short stacking energy: -145.276 Base-Backbone interact. energy: -0.204 local terms energy: -145.302001 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -37.562 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -354.549647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.549647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.743060 (E_RNA) where: Base-Base interactions energy: -238.211 where: short stacking energy: -117.185 Base-Backbone interact. energy: 3.124 local terms energy: -119.655672 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -24.108 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: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -349.483086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.483086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.599248 (E_RNA) where: Base-Base interactions energy: -230.505 where: short stacking energy: -114.592 Base-Backbone interact. energy: -0.533 local terms energy: -118.561209 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -29.271 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -320.137168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.137168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.283111 (E_RNA) where: Base-Base interactions energy: -192.271 where: short stacking energy: -87.579 Base-Backbone interact. energy: -0.471 local terms energy: -127.540843 where: bonds (distance) C4'-P energy: -34.309 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -22.425 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: 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: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -547.601120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.601120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.784567 (E_RNA) where: Base-Base interactions energy: -371.761 where: short stacking energy: -174.608 Base-Backbone interact. energy: -0.420 local terms energy: -175.603721 where: bonds (distance) C4'-P energy: -33.800 bonds (distance) P-C4' energy: -32.494 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -51.310 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -509.291535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.291535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.357384 (E_RNA) where: Base-Base interactions energy: -357.711 where: short stacking energy: -162.855 Base-Backbone interact. energy: -0.423 local terms energy: -151.224139 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -43.668 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: 1 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -547.715812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.715812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.802901 (E_RNA) where: Base-Base interactions energy: -380.415 where: short stacking energy: -178.205 Base-Backbone interact. energy: -0.111 local terms energy: -167.276728 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -36.472 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -486.407898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.407898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.521019 (E_RNA) where: Base-Base interactions energy: -322.652 where: short stacking energy: -146.297 Base-Backbone interact. energy: -0.440 local terms energy: -163.428452 where: bonds (distance) C4'-P energy: -30.882 bonds (distance) P-C4' energy: -33.306 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -39.586 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: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -450.672654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.672654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.876701 (E_RNA) where: Base-Base interactions energy: -319.443 where: short stacking energy: -141.867 Base-Backbone interact. energy: -1.691 local terms energy: -129.742241 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -29.048 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: 7 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -336.388066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.388066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.904981 (E_RNA) where: Base-Base interactions energy: -221.446 where: short stacking energy: -107.330 Base-Backbone interact. energy: 0.032 local terms energy: -115.490742 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -22.732 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: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -318.194827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.194827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.769901 (E_RNA) where: Base-Base interactions energy: -196.868 where: short stacking energy: -111.889 Base-Backbone interact. energy: -0.053 local terms energy: -121.849516 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -24.442 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -335.859344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.859344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.022708 (E_RNA) where: Base-Base interactions energy: -208.465 where: short stacking energy: -105.560 Base-Backbone interact. energy: -0.460 local terms energy: -127.098070 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -26.258 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 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: 8 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -585.168078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.168078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.214576 (E_RNA) where: Base-Base interactions energy: -423.437 where: short stacking energy: -180.495 Base-Backbone interact. energy: -0.004 local terms energy: -161.773925 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -40.483 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -54.045 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -565.947303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.947303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.772553 (E_RNA) where: Base-Base interactions energy: -397.682 where: short stacking energy: -178.579 Base-Backbone interact. energy: -0.661 local terms energy: -168.430180 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -35.656 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -47.690 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -566.767236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.767236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.143720 (E_RNA) where: Base-Base interactions energy: -399.869 where: short stacking energy: -182.934 Base-Backbone interact. energy: -0.013 local terms energy: -167.261416 where: bonds (distance) C4'-P energy: -31.204 bonds (distance) P-C4' energy: -34.623 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -50.905 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: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -490.388703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.388703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.424130 (E_RNA) where: Base-Base interactions energy: -341.415 where: short stacking energy: -148.269 Base-Backbone interact. energy: -0.199 local terms energy: -148.810357 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -35.743 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -39.762 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: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -465.155741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.155741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.309558 (E_RNA) where: Base-Base interactions energy: -319.398 where: short stacking energy: -143.614 Base-Backbone interact. energy: -0.509 local terms energy: -145.402585 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -41.813 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -465.281707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.281707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.471157 (E_RNA) where: Base-Base interactions energy: -324.473 where: short stacking energy: -147.890 Base-Backbone interact. energy: 0.601 local terms energy: -141.598278 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -33.226 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: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -355.271048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.271048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.345371 (E_RNA) where: Base-Base interactions energy: -227.839 where: short stacking energy: -98.739 Base-Backbone interact. energy: -0.895 local terms energy: -126.611484 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -33.064 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -28.431 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: 7 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -341.664521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.664521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.154277 (E_RNA) where: Base-Base interactions energy: -231.050 where: short stacking energy: -125.727 Base-Backbone interact. energy: -0.091 local terms energy: -111.012401 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -8.383 tors. eta vs tors. theta energy: -33.277 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: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -313.932442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.932442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.078263 (E_RNA) where: Base-Base interactions energy: -191.073 where: short stacking energy: -100.104 Base-Backbone interact. energy: -0.349 local terms energy: -122.656134 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -25.781 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: 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: 8 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -594.603664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.603664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.703037 (E_RNA) where: Base-Base interactions energy: -422.138 where: short stacking energy: -177.987 Base-Backbone interact. energy: -0.037 local terms energy: -172.528617 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -38.451 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -584.763419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.763419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.023998 (E_RNA) where: Base-Base interactions energy: -401.142 where: short stacking energy: -179.056 Base-Backbone interact. energy: -0.718 local terms energy: -183.164232 where: bonds (distance) C4'-P energy: -35.982 bonds (distance) P-C4' energy: -35.104 flat angles C4'-P-C4' energy: -37.015 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -50.572 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: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -572.472494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.472494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.665613 (E_RNA) where: Base-Base interactions energy: -399.905 where: short stacking energy: -187.730 Base-Backbone interact. energy: -0.010 local terms energy: -172.750418 where: bonds (distance) C4'-P energy: -32.898 bonds (distance) P-C4' energy: -33.939 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -55.856 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -486.800215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.800215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.864561 (E_RNA) where: Base-Base interactions energy: -330.124 where: short stacking energy: -167.479 Base-Backbone interact. energy: -0.141 local terms energy: -156.599494 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -35.292 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -40.621 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -447.416591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.416591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.788142 (E_RNA) where: Base-Base interactions energy: -301.907 where: short stacking energy: -134.719 Base-Backbone interact. energy: -0.134 local terms energy: -145.748042 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -40.567 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: 4 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -472.278103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.278103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.709241 (E_RNA) where: Base-Base interactions energy: -329.979 where: short stacking energy: -136.534 Base-Backbone interact. energy: -0.622 local terms energy: -142.108431 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -31.599 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: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -348.819151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.819151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.231987 (E_RNA) where: Base-Base interactions energy: -223.061 where: short stacking energy: -96.615 Base-Backbone interact. energy: -0.448 local terms energy: -125.722780 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -18.307 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: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -317.884984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.884984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.942141 (E_RNA) where: Base-Base interactions energy: -191.347 where: short stacking energy: -108.447 Base-Backbone interact. energy: -1.083 local terms energy: -125.511736 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -33.097 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -20.993 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: 7 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -356.408161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.408161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.570531 (E_RNA) where: Base-Base interactions energy: -234.065 where: short stacking energy: -108.572 Base-Backbone interact. energy: 3.338 local terms energy: -125.842747 where: bonds (distance) C4'-P energy: -31.223 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -23.620 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 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: 8 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -593.374909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.374909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.403844 (E_RNA) where: Base-Base interactions energy: -414.928 where: short stacking energy: -180.719 Base-Backbone interact. energy: -0.185 local terms energy: -178.290786 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -32.783 flat angles C4'-P-C4' energy: -36.193 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -55.475 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: 17 Temperature: 1.000000 Total energy: -586.245444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.245444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.296363 (E_RNA) where: Base-Base interactions energy: -407.716 where: short stacking energy: -178.123 Base-Backbone interact. energy: -0.234 local terms energy: -178.346330 where: bonds (distance) C4'-P energy: -31.668 bonds (distance) P-C4' energy: -33.169 flat angles C4'-P-C4' energy: -35.741 flat angles P-C4'-P energy: -30.387 tors. eta vs tors. theta energy: -47.381 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: 17 Temperature: 1.050000 Total energy: -568.360213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.360213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.528399 (E_RNA) where: Base-Base interactions energy: -382.943 where: short stacking energy: -168.766 Base-Backbone interact. energy: -0.380 local terms energy: -185.204846 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -35.801 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -29.408 tors. eta vs tors. theta energy: -54.116 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -483.354177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.354177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.473045 (E_RNA) where: Base-Base interactions energy: -325.365 where: short stacking energy: -148.821 Base-Backbone interact. energy: -0.327 local terms energy: -157.781073 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -42.778 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -480.263759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.263759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.271589 (E_RNA) where: Base-Base interactions energy: -323.919 where: short stacking energy: -145.405 Base-Backbone interact. energy: -0.119 local terms energy: -156.233798 where: bonds (distance) C4'-P energy: -32.794 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -38.360 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -488.322434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.322434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.463341 (E_RNA) where: Base-Base interactions energy: -341.320 where: short stacking energy: -141.796 Base-Backbone interact. energy: -0.793 local terms energy: -146.350358 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -37.298 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -324.254053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.254053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.409768 (E_RNA) where: Base-Base interactions energy: -194.089 where: short stacking energy: -100.270 Base-Backbone interact. energy: -0.741 local terms energy: -129.578984 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -32.279 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -27.570 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -353.753855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.753855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.885354 (E_RNA) where: Base-Base interactions energy: -234.590 where: short stacking energy: -118.095 Base-Backbone interact. energy: -0.254 local terms energy: -119.041595 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -24.050 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -331.319612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.319612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.480239 (E_RNA) where: Base-Base interactions energy: -215.685 where: short stacking energy: -100.722 Base-Backbone interact. energy: -0.144 local terms energy: -115.651436 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -19.767 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: 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: 8 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -579.402562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.402562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.467621 (E_RNA) where: Base-Base interactions energy: -405.627 where: short stacking energy: -179.056 Base-Backbone interact. energy: 0.125 local terms energy: -173.965827 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -35.107 flat angles C4'-P-C4' energy: -35.729 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -53.946 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: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -577.754330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.754330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.841757 (E_RNA) where: Base-Base interactions energy: -400.594 where: short stacking energy: -178.840 Base-Backbone interact. energy: -0.441 local terms energy: -176.806347 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -35.346 flat angles C4'-P-C4' energy: -36.933 flat angles P-C4'-P energy: -29.174 tors. eta vs tors. theta energy: -47.700 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: 2 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -588.926011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.926011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.012092 (E_RNA) where: Base-Base interactions energy: -414.753 where: short stacking energy: -188.875 Base-Backbone interact. energy: -0.004 local terms energy: -174.254882 where: bonds (distance) C4'-P energy: -33.685 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -54.824 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: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -510.135293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.135293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.303718 (E_RNA) where: Base-Base interactions energy: -358.930 where: short stacking energy: -151.077 Base-Backbone interact. energy: -0.032 local terms energy: -151.342431 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -35.024 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -45.129 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: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -496.508351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.508351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.739350 (E_RNA) where: Base-Base interactions energy: -338.022 where: short stacking energy: -161.912 Base-Backbone interact. energy: -0.744 local terms energy: -157.973082 where: bonds (distance) C4'-P energy: -35.136 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -41.192 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -494.665571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.665571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.110887 (E_RNA) where: Base-Base interactions energy: -335.145 where: short stacking energy: -153.043 Base-Backbone interact. energy: -1.260 local terms energy: -158.706420 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -41.365 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -335.618250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.618250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.745981 (E_RNA) where: Base-Base interactions energy: -216.152 where: short stacking energy: -108.185 Base-Backbone interact. energy: 1.482 local terms energy: -121.076589 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -26.859 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -347.664211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.664211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.973083 (E_RNA) where: Base-Base interactions energy: -222.768 where: short stacking energy: -103.785 Base-Backbone interact. energy: -1.230 local terms energy: -123.974801 where: bonds (distance) C4'-P energy: -34.815 bonds (distance) P-C4' energy: -33.612 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -6.660 tors. eta vs tors. theta energy: -23.542 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: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -294.887761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.887761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.324481 (E_RNA) where: Base-Base interactions energy: -183.127 where: short stacking energy: -96.547 Base-Backbone interact. energy: -0.559 local terms energy: -111.638085 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -16.172 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: 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: 8 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -591.061706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.061706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.203186 (E_RNA) where: Base-Base interactions energy: -409.018 where: short stacking energy: -198.137 Base-Backbone interact. energy: -0.462 local terms energy: -181.723054 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -40.155 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -56.417 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: 19 Temperature: 1.000000 Total energy: -581.956715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.956715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.103477 (E_RNA) where: Base-Base interactions energy: -404.911 where: short stacking energy: -177.364 Base-Backbone interact. energy: -0.728 local terms energy: -176.464538 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -39.142 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -48.645 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: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -574.071420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.071420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.321647 (E_RNA) where: Base-Base interactions energy: -397.405 where: short stacking energy: -183.858 Base-Backbone interact. energy: -0.013 local terms energy: -176.903365 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -37.873 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -61.615 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -527.545041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.545041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.753580 (E_RNA) where: Base-Base interactions energy: -362.172 where: short stacking energy: -162.393 Base-Backbone interact. energy: -0.710 local terms energy: -164.871805 where: bonds (distance) C4'-P energy: -32.334 bonds (distance) P-C4' energy: -36.727 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -45.123 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: 4 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -497.533828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.533828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.602379 (E_RNA) where: Base-Base interactions energy: -347.836 where: short stacking energy: -159.115 Base-Backbone interact. energy: -0.995 local terms energy: -148.771300 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -38.105 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -40.342 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: 19 Temperature: 1.200000 Total energy: -426.404394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.404394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.025550 (E_RNA) where: Base-Base interactions energy: -272.436 where: short stacking energy: -129.879 Base-Backbone interact. energy: -1.175 local terms energy: -153.414900 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -32.276 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -29.806 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: 8, replica: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -372.735466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.735466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.796094 (E_RNA) where: Base-Base interactions energy: -237.520 where: short stacking energy: -115.929 Base-Backbone interact. energy: -0.801 local terms energy: -134.475209 where: bonds (distance) C4'-P energy: -34.003 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -30.833 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: 19 Temperature: 1.300000 Total energy: -332.020836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.020836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.355807 (E_RNA) where: Base-Base interactions energy: -212.920 where: short stacking energy: -110.097 Base-Backbone interact. energy: -0.302 local terms energy: -119.134355 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -16.058 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -296.340624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.340624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.412652 (E_RNA) where: Base-Base interactions energy: -194.274 where: short stacking energy: -95.751 Base-Backbone interact. energy: -1.009 local terms energy: -101.129352 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -9.391 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: 6 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -640.533429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.533429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.678450 (E_RNA) where: Base-Base interactions energy: -447.250 where: short stacking energy: -194.631 Base-Backbone interact. energy: -2.506 local terms energy: -190.922808 where: bonds (distance) C4'-P energy: -34.855 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -39.360 flat angles P-C4'-P energy: -28.183 tors. eta vs tors. theta energy: -56.641 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -590.762300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.762300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.837686 (E_RNA) where: Base-Base interactions energy: -407.233 where: short stacking energy: -192.175 Base-Backbone interact. energy: -0.903 local terms energy: -182.701419 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -36.171 flat angles C4'-P-C4' energy: -39.133 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -55.953 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -566.500187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.500187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.551137 (E_RNA) where: Base-Base interactions energy: -386.638 where: short stacking energy: -170.359 Base-Backbone interact. energy: -0.449 local terms energy: -179.464029 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -37.872 flat angles C4'-P-C4' energy: -36.214 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -47.210 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -576.073662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.073662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.522762 (E_RNA) where: Base-Base interactions energy: -397.705 where: short stacking energy: -180.817 Base-Backbone interact. energy: -0.002 local terms energy: -178.815964 where: bonds (distance) C4'-P energy: -33.610 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -36.135 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -54.219 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: 5, replica: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -519.297574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.297574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.887346 (E_RNA) where: Base-Base interactions energy: -350.528 where: short stacking energy: -165.733 Base-Backbone interact. energy: -0.929 local terms energy: -168.430431 where: bonds (distance) C4'-P energy: -33.587 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -515.524063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.524063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.629883 (E_RNA) where: Base-Base interactions energy: -349.659 where: short stacking energy: -162.520 Base-Backbone interact. energy: -0.648 local terms energy: -165.322376 where: bonds (distance) C4'-P energy: -31.181 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -43.564 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -431.284404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.284404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.366009 (E_RNA) where: Base-Base interactions energy: -280.682 where: short stacking energy: -124.048 Base-Backbone interact. energy: -0.290 local terms energy: -150.393566 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -32.792 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -29.846 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -362.681066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.681066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.707204 (E_RNA) where: Base-Base interactions energy: -235.766 where: short stacking energy: -114.580 Base-Backbone interact. energy: -1.097 local terms energy: -125.844397 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -30.802 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: 20 Temperature: 1.300000 Total energy: -331.321440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.321440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.349324 (E_RNA) where: Base-Base interactions energy: -216.260 where: short stacking energy: -111.243 Base-Backbone interact. energy: 0.510 local terms energy: -116.598851 where: bonds (distance) C4'-P energy: -12.117 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -20.975 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -321.510621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.510621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.895036 (E_RNA) where: Base-Base interactions energy: -204.572 where: short stacking energy: -85.538 Base-Backbone interact. energy: -0.591 local terms energy: -116.732702 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -8.915 tors. eta vs tors. theta energy: -22.768 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: 21 Temperature: 0.900000 Total energy: -630.468344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.468344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.548838 (E_RNA) where: Base-Base interactions energy: -445.662 where: short stacking energy: -189.251 Base-Backbone interact. energy: -0.718 local terms energy: -184.169120 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -40.418 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -54.860 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: 21 Temperature: 0.950000 Total energy: -583.655928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.655928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.691883 (E_RNA) where: Base-Base interactions energy: -413.783 where: short stacking energy: -175.432 Base-Backbone interact. energy: -0.855 local terms energy: -169.053987 where: bonds (distance) C4'-P energy: -35.114 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -35.053 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -573.994952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.994952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.498828 (E_RNA) where: Base-Base interactions energy: -387.786 where: short stacking energy: -180.644 Base-Backbone interact. energy: -0.051 local terms energy: -186.661975 where: bonds (distance) C4'-P energy: -37.882 bonds (distance) P-C4' energy: -33.952 flat angles C4'-P-C4' energy: -40.341 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -51.746 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: 4, replica: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -592.638840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.638840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.827601 (E_RNA) where: Base-Base interactions energy: -417.616 where: short stacking energy: -193.619 Base-Backbone interact. energy: -1.311 local terms energy: -173.900392 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -38.433 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -59.122 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: 21 Temperature: 1.100000 Total energy: -576.583522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.583522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.695532 (E_RNA) where: Base-Base interactions energy: -397.511 where: short stacking energy: -178.835 Base-Backbone interact. energy: -0.664 local terms energy: -178.520523 where: bonds (distance) C4'-P energy: -33.178 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -39.511 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -520.165283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.165283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.280165 (E_RNA) where: Base-Base interactions energy: -352.952 where: short stacking energy: -158.731 Base-Backbone interact. energy: -0.296 local terms energy: -167.031825 where: bonds (distance) C4'-P energy: -32.608 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -46.299 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: 5 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -435.865287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.865287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.023399 (E_RNA) where: Base-Base interactions energy: -303.366 where: short stacking energy: -133.750 Base-Backbone interact. energy: -0.051 local terms energy: -132.606663 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -25.100 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: 7 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -340.876659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.876659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.453446 (E_RNA) where: Base-Base interactions energy: -221.772 where: short stacking energy: -109.808 Base-Backbone interact. energy: -1.687 local terms energy: -117.994406 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -18.080 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -352.092240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.092240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.392090 (E_RNA) where: Base-Base interactions energy: -222.222 where: short stacking energy: -105.713 Base-Backbone interact. energy: -0.638 local terms energy: -129.532416 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -25.956 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -317.231295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.231295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.468511 (E_RNA) where: Base-Base interactions energy: -193.641 where: short stacking energy: -101.169 Base-Backbone interact. energy: -0.209 local terms energy: -123.619093 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -21.279 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: 6 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -639.627395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.627395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.827079 (E_RNA) where: Base-Base interactions energy: -452.670 where: short stacking energy: -206.638 Base-Backbone interact. energy: -0.005 local terms energy: -187.152246 where: bonds (distance) C4'-P energy: -33.835 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -40.585 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -55.832 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -592.234433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.234433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.234433 (E_RNA) where: Base-Base interactions energy: -415.546 where: short stacking energy: -178.069 Base-Backbone interact. energy: -0.009 local terms energy: -176.679130 where: bonds (distance) C4'-P energy: -34.668 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -35.932 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -51.865 Dist. restrs. and SS energy: 0.000 (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: 22 Temperature: 1.000000 Total energy: -586.288661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.288661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.546091 (E_RNA) where: Base-Base interactions energy: -406.545 where: short stacking energy: -193.086 Base-Backbone interact. energy: -0.038 local terms energy: -179.962438 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -36.673 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -54.317 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -570.429701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.429701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.660800 (E_RNA) where: Base-Base interactions energy: -397.289 where: short stacking energy: -179.493 Base-Backbone interact. energy: 0.702 local terms energy: -174.074214 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -30.509 tors. eta vs tors. theta energy: -51.718 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -570.674753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.674753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.710195 (E_RNA) where: Base-Base interactions energy: -399.774 where: short stacking energy: -186.878 Base-Backbone interact. energy: -0.323 local terms energy: -170.612887 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -33.652 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -53.530 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: 22 Temperature: 1.150000 Total energy: -535.535817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.535817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.593375 (E_RNA) where: Base-Base interactions energy: -381.035 where: short stacking energy: -166.399 Base-Backbone interact. energy: -0.709 local terms energy: -153.849851 where: bonds (distance) C4'-P energy: -31.409 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -43.992 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: 22 Temperature: 1.200000 Total energy: -435.107947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.107947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.335164 (E_RNA) where: Base-Base interactions energy: -286.975 where: short stacking energy: -122.817 Base-Backbone interact. energy: -0.226 local terms energy: -148.134174 where: bonds (distance) C4'-P energy: -31.047 bonds (distance) P-C4' energy: -38.734 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -24.525 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: 7 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -333.070770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.070770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.400285 (E_RNA) where: Base-Base interactions energy: -215.335 where: short stacking energy: -100.188 Base-Backbone interact. energy: -0.389 local terms energy: -117.676742 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -20.586 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: 9, replica: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -360.072540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.072540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.367156 (E_RNA) where: Base-Base interactions energy: -237.227 where: short stacking energy: -120.289 Base-Backbone interact. energy: 1.150 local terms energy: -124.289978 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -26.686 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: 10, replica: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -334.145044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.145044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.933772 (E_RNA) where: Base-Base interactions energy: -205.385 where: short stacking energy: -100.547 Base-Backbone interact. energy: -0.063 local terms energy: -129.486470 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -29.157 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -628.324726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.324726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.382388 (E_RNA) where: Base-Base interactions energy: -446.031 where: short stacking energy: -190.895 Base-Backbone interact. energy: -0.877 local terms energy: -181.473953 where: bonds (distance) C4'-P energy: -30.583 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -35.695 flat angles P-C4'-P energy: -31.523 tors. eta vs tors. theta energy: -54.296 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -605.639913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.639913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.835262 (E_RNA) where: Base-Base interactions energy: -415.046 where: short stacking energy: -195.545 Base-Backbone interact. energy: -0.006 local terms energy: -190.783597 where: bonds (distance) C4'-P energy: -35.644 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -41.220 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -58.571 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: 3, replica: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -578.705464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.705464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.985563 (E_RNA) where: Base-Base interactions energy: -408.359 where: short stacking energy: -177.052 Base-Backbone interact. energy: -0.222 local terms energy: -170.404560 where: bonds (distance) C4'-P energy: -33.606 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -52.562 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -581.280895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.280895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.495311 (E_RNA) where: Base-Base interactions energy: -405.062 where: short stacking energy: -174.354 Base-Backbone interact. energy: -0.297 local terms energy: -176.136317 where: bonds (distance) C4'-P energy: -32.123 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -35.934 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -54.747 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: 8 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -582.483209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.483209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.642966 (E_RNA) where: Base-Base interactions energy: -407.525 where: short stacking energy: -191.663 Base-Backbone interact. energy: 2.170 local terms energy: -177.287173 where: bonds (distance) C4'-P energy: -34.827 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -54.835 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -513.680419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.680419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.762113 (E_RNA) where: Base-Base interactions energy: -334.908 where: short stacking energy: -146.864 Base-Backbone interact. energy: -3.375 local terms energy: -175.478640 where: bonds (distance) C4'-P energy: -33.217 bonds (distance) P-C4' energy: -34.909 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -28.370 tors. eta vs tors. theta energy: -45.849 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: 5 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -443.555532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.555532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.723763 (E_RNA) where: Base-Base interactions energy: -301.418 where: short stacking energy: -131.454 Base-Backbone interact. energy: -0.847 local terms energy: -141.458907 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -37.397 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -368.581761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.581761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.781825 (E_RNA) where: Base-Base interactions energy: -241.398 where: short stacking energy: -132.496 Base-Backbone interact. energy: -0.399 local terms energy: -126.984398 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -30.257 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -338.428806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.428806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.620960 (E_RNA) where: Base-Base interactions energy: -214.062 where: short stacking energy: -113.362 Base-Backbone interact. energy: -0.392 local terms energy: -124.166725 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -35.440 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -20.221 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: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -322.193784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.193784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.518629 (E_RNA) where: Base-Base interactions energy: -205.852 where: short stacking energy: -105.447 Base-Backbone interact. energy: -0.498 local terms energy: -116.167854 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -20.976 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -634.707810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.707810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.712445 (E_RNA) where: Base-Base interactions energy: -445.814 where: short stacking energy: -193.742 Base-Backbone interact. energy: -0.049 local terms energy: -188.849205 where: bonds (distance) C4'-P energy: -34.644 bonds (distance) P-C4' energy: -36.282 flat angles C4'-P-C4' energy: -39.443 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -51.405 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -601.555535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.555535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.555535 (E_RNA) where: Base-Base interactions energy: -420.521 where: short stacking energy: -194.304 Base-Backbone interact. energy: -0.020 local terms energy: -181.014757 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -37.874 flat angles P-C4'-P energy: -29.574 tors. eta vs tors. theta energy: -54.750 Dist. restrs. and SS energy: -0.000 (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: 24 Temperature: 1.000000 Total energy: -589.205056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.205056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.205056 (E_RNA) where: Base-Base interactions energy: -406.629 where: short stacking energy: -176.066 Base-Backbone interact. energy: -0.292 local terms energy: -182.283606 where: bonds (distance) C4'-P energy: -32.944 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -39.268 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -54.312 Dist. restrs. and SS energy: 0.000 (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: 24 Temperature: 1.050000 Total energy: -574.892131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.892131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.917396 (E_RNA) where: Base-Base interactions energy: -402.862 where: short stacking energy: -178.865 Base-Backbone interact. energy: -0.146 local terms energy: -171.910312 where: bonds (distance) C4'-P energy: -31.512 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -36.356 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -50.935 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -562.707225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.707225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.913138 (E_RNA) where: Base-Base interactions energy: -394.326 where: short stacking energy: -174.051 Base-Backbone interact. energy: -0.045 local terms energy: -168.542689 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -33.740 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -53.254 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: 24 Temperature: 1.150000 Total energy: -499.649104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.649104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.842923 (E_RNA) where: Base-Base interactions energy: -338.022 where: short stacking energy: -159.831 Base-Backbone interact. energy: -0.965 local terms energy: -160.855607 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -46.273 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: 5 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -430.575863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.575863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.990088 (E_RNA) where: Base-Base interactions energy: -278.076 where: short stacking energy: -134.724 Base-Backbone interact. energy: -2.118 local terms energy: -150.795848 where: bonds (distance) C4'-P energy: -33.838 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -32.232 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: 8, replica: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -370.742360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.742360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.243966 (E_RNA) where: Base-Base interactions energy: -236.376 where: short stacking energy: -112.786 Base-Backbone interact. energy: -0.147 local terms energy: -134.720269 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -32.113 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: 9, replica: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -382.455267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.455267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.522380 (E_RNA) where: Base-Base interactions energy: -266.428 where: short stacking energy: -116.837 Base-Backbone interact. energy: -0.236 local terms energy: -115.858586 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -25.307 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: 7 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -349.338460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.338460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.386720 (E_RNA) where: Base-Base interactions energy: -243.026 where: short stacking energy: -115.244 Base-Backbone interact. energy: -0.136 local terms energy: -106.224985 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -18.494 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: 6 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -632.669674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.669674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.879803 (E_RNA) where: Base-Base interactions energy: -441.293 where: short stacking energy: -195.979 Base-Backbone interact. energy: -0.847 local terms energy: -190.739467 where: bonds (distance) C4'-P energy: -32.798 bonds (distance) P-C4' energy: -35.266 flat angles C4'-P-C4' energy: -38.399 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -56.874 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: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -619.762606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.762606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.906707 (E_RNA) where: Base-Base interactions energy: -422.831 where: short stacking energy: -199.029 Base-Backbone interact. energy: -0.578 local terms energy: -196.497702 where: bonds (distance) C4'-P energy: -32.166 bonds (distance) P-C4' energy: -34.247 flat angles C4'-P-C4' energy: -40.036 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -60.481 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -603.536203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.536203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.547850 (E_RNA) where: Base-Base interactions energy: -418.813 where: short stacking energy: -184.731 Base-Backbone interact. energy: -0.456 local terms energy: -184.279117 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -32.931 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -29.761 tors. eta vs tors. theta energy: -57.621 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: 8 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -572.401449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.401449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.554424 (E_RNA) where: Base-Base interactions energy: -400.750 where: short stacking energy: -180.735 Base-Backbone interact. energy: -0.282 local terms energy: -171.523018 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -30.041 tors. eta vs tors. theta energy: -56.552 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: 25 Temperature: 1.100000 Total energy: -575.212785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.212785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.283142 (E_RNA) where: Base-Base interactions energy: -397.273 where: short stacking energy: -172.365 Base-Backbone interact. energy: -0.568 local terms energy: -177.441998 where: bonds (distance) C4'-P energy: -36.045 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -40.362 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -47.912 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: 4 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -492.119263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.119263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.344609 (E_RNA) where: Base-Base interactions energy: -350.341 where: short stacking energy: -157.695 Base-Backbone interact. energy: -0.656 local terms energy: -141.347638 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -44.567 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: 5 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -437.025340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.025340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.240242 (E_RNA) where: Base-Base interactions energy: -299.415 where: short stacking energy: -134.644 Base-Backbone interact. energy: -0.270 local terms energy: -137.555260 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -8.902 tors. eta vs tors. theta energy: -37.277 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: 9 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -404.812060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.812060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.132022 (E_RNA) where: Base-Base interactions energy: -271.489 where: short stacking energy: -135.344 Base-Backbone interact. energy: -0.266 local terms energy: -133.376722 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -33.575 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: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -352.429643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.429643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.570814 (E_RNA) where: Base-Base interactions energy: -227.859 where: short stacking energy: -109.694 Base-Backbone interact. energy: 3.240 local terms energy: -127.951438 where: bonds (distance) C4'-P energy: -30.336 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -24.244 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: 7 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -353.922772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.922772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.274922 (E_RNA) where: Base-Base interactions energy: -215.533 where: short stacking energy: -108.499 Base-Backbone interact. energy: -0.221 local terms energy: -138.520557 where: bonds (distance) C4'-P energy: -32.870 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -29.310 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: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -620.203214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.203214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.241470 (E_RNA) where: Base-Base interactions energy: -426.705 where: short stacking energy: -195.320 Base-Backbone interact. energy: -0.001 local terms energy: -193.535607 where: bonds (distance) C4'-P energy: -29.677 bonds (distance) P-C4' energy: -37.251 flat angles C4'-P-C4' energy: -40.463 flat angles P-C4'-P energy: -27.730 tors. eta vs tors. theta energy: -58.415 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -632.260996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.260996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.306300 (E_RNA) where: Base-Base interactions energy: -440.099 where: short stacking energy: -192.613 Base-Backbone interact. energy: -0.131 local terms energy: -192.075979 where: bonds (distance) C4'-P energy: -32.944 bonds (distance) P-C4' energy: -36.722 flat angles C4'-P-C4' energy: -37.778 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -53.507 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: 8 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -584.441808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.441808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.744196 (E_RNA) where: Base-Base interactions energy: -410.067 where: short stacking energy: -171.533 Base-Backbone interact. energy: -0.519 local terms energy: -174.158306 where: bonds (distance) C4'-P energy: -34.910 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -36.116 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -55.725 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -579.892608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.892608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.900694 (E_RNA) where: Base-Base interactions energy: -396.776 where: short stacking energy: -173.200 Base-Backbone interact. energy: -0.004 local terms energy: -183.119940 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -34.395 flat angles C4'-P-C4' energy: -39.162 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -53.579 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: 26 Temperature: 1.100000 Total energy: -561.633703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.633703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.741408 (E_RNA) where: Base-Base interactions energy: -391.558 where: short stacking energy: -181.600 Base-Backbone interact. energy: 2.624 local terms energy: -172.807066 where: bonds (distance) C4'-P energy: -32.104 bonds (distance) P-C4' energy: -32.743 flat angles C4'-P-C4' energy: -36.338 flat angles P-C4'-P energy: -28.194 tors. eta vs tors. theta energy: -43.428 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: 26 Temperature: 1.150000 Total energy: -496.751603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.751603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.185151 (E_RNA) where: Base-Base interactions energy: -344.793 where: short stacking energy: -158.526 Base-Backbone interact. energy: 1.882 local terms energy: -154.274364 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -42.251 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: 5 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -444.494822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.494822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.307117 (E_RNA) where: Base-Base interactions energy: -305.947 where: short stacking energy: -140.127 Base-Backbone interact. energy: -0.053 local terms energy: -139.307530 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -36.700 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -396.380716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.380716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.438385 (E_RNA) where: Base-Base interactions energy: -279.903 where: short stacking energy: -127.578 Base-Backbone interact. energy: -0.727 local terms energy: -115.808367 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -32.398 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -28.756 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: 26 Temperature: 1.300000 Total energy: -372.978725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.978725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.126772 (E_RNA) where: Base-Base interactions energy: -239.413 where: short stacking energy: -112.621 Base-Backbone interact. energy: -1.210 local terms energy: -132.503539 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -27.642 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -338.368178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.368178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.796216 (E_RNA) where: Base-Base interactions energy: -221.038 where: short stacking energy: -92.713 Base-Backbone interact. energy: -0.661 local terms energy: -118.097309 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -21.240 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -614.312605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.312605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.341926 (E_RNA) where: Base-Base interactions energy: -424.359 where: short stacking energy: -197.960 Base-Backbone interact. energy: -0.001 local terms energy: -189.981776 where: bonds (distance) C4'-P energy: -34.301 bonds (distance) P-C4' energy: -32.095 flat angles C4'-P-C4' energy: -40.217 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -56.232 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -628.667052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.667052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.695068 (E_RNA) where: Base-Base interactions energy: -445.165 where: short stacking energy: -193.684 Base-Backbone interact. energy: -0.492 local terms energy: -183.038478 where: bonds (distance) C4'-P energy: -36.445 bonds (distance) P-C4' energy: -35.892 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -55.309 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: 8 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -597.620453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.620453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.882749 (E_RNA) where: Base-Base interactions energy: -413.776 where: short stacking energy: -182.244 Base-Backbone interact. energy: -0.129 local terms energy: -183.977400 where: bonds (distance) C4'-P energy: -32.597 bonds (distance) P-C4' energy: -33.487 flat angles C4'-P-C4' energy: -38.324 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -53.335 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: 3 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -601.521417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.521417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.583316 (E_RNA) where: Base-Base interactions energy: -413.064 where: short stacking energy: -195.014 Base-Backbone interact. energy: -1.226 local terms energy: -187.293979 where: bonds (distance) C4'-P energy: -33.022 bonds (distance) P-C4' energy: -36.294 flat angles C4'-P-C4' energy: -38.672 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -59.572 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -562.040761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.040761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.043852 (E_RNA) where: Base-Base interactions energy: -406.913 where: short stacking energy: -182.118 Base-Backbone interact. energy: -0.152 local terms energy: -154.978782 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -50.114 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: 5 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -468.583510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.583510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.931990 (E_RNA) where: Base-Base interactions energy: -312.496 where: short stacking energy: -143.347 Base-Backbone interact. energy: -1.201 local terms energy: -155.234860 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -38.857 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -491.759668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.759668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.147794 (E_RNA) where: Base-Base interactions energy: -335.228 where: short stacking energy: -148.658 Base-Backbone interact. energy: -1.282 local terms energy: -155.637452 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -36.230 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -39.805 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -423.642691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.642691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.304139 (E_RNA) where: Base-Base interactions energy: -285.945 where: short stacking energy: -125.398 Base-Backbone interact. energy: -0.646 local terms energy: -137.713180 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -32.177 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -391.305570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.305570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.558686 (E_RNA) where: Base-Base interactions energy: -269.069 where: short stacking energy: -130.816 Base-Backbone interact. energy: 0.897 local terms energy: -123.386661 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -27.271 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: 7 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -324.754319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.754319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.855700 (E_RNA) where: Base-Base interactions energy: -197.046 where: short stacking energy: -102.756 Base-Backbone interact. energy: 0.037 local terms energy: -127.847106 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -24.826 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: 28 Temperature: 0.900000 Total energy: -616.861616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.861616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.861616 (E_RNA) where: Base-Base interactions energy: -425.542 where: short stacking energy: -198.750 Base-Backbone interact. energy: -0.535 local terms energy: -190.783915 where: bonds (distance) C4'-P energy: -30.907 bonds (distance) P-C4' energy: -34.277 flat angles C4'-P-C4' energy: -38.033 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -59.728 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -626.715900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.715900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.764963 (E_RNA) where: Base-Base interactions energy: -434.227 where: short stacking energy: -192.042 Base-Backbone interact. energy: -0.466 local terms energy: -192.071402 where: bonds (distance) C4'-P energy: -39.132 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -37.822 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -55.668 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -596.660418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.660418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.864553 (E_RNA) where: Base-Base interactions energy: -405.079 where: short stacking energy: -197.597 Base-Backbone interact. energy: -1.406 local terms energy: -190.379536 where: bonds (distance) C4'-P energy: -34.782 bonds (distance) P-C4' energy: -35.534 flat angles C4'-P-C4' energy: -38.736 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -57.974 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -563.506527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.506527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.795538 (E_RNA) where: Base-Base interactions energy: -398.994 where: short stacking energy: -174.390 Base-Backbone interact. energy: -0.117 local terms energy: -164.684744 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: -51.894 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -572.403503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.403503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.593827 (E_RNA) where: Base-Base interactions energy: -402.631 where: short stacking energy: -177.449 Base-Backbone interact. energy: 1.464 local terms energy: -171.427026 where: bonds (distance) C4'-P energy: -30.021 bonds (distance) P-C4' energy: -32.756 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -474.381189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.381189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.398690 (E_RNA) where: Base-Base interactions energy: -322.847 where: short stacking energy: -139.631 Base-Backbone interact. energy: -0.138 local terms energy: -151.413535 where: bonds (distance) C4'-P energy: -34.097 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -39.225 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -444.795479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.795479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.991786 (E_RNA) where: Base-Base interactions energy: -298.486 where: short stacking energy: -140.888 Base-Backbone interact. energy: 0.029 local terms energy: -146.534947 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -30.957 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -467.514583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.514583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.851673 (E_RNA) where: Base-Base interactions energy: -320.060 where: short stacking energy: -151.811 Base-Backbone interact. energy: -0.244 local terms energy: -147.547969 where: bonds (distance) C4'-P energy: -28.762 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -36.623 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -37.665 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -410.643502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.643502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.744670 (E_RNA) where: Base-Base interactions energy: -271.692 where: short stacking energy: -136.880 Base-Backbone interact. energy: 0.773 local terms energy: -139.825643 where: bonds (distance) C4'-P energy: -30.696 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -33.137 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -313.552367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.552367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.649265 (E_RNA) where: Base-Base interactions energy: -197.968 where: short stacking energy: -94.389 Base-Backbone interact. energy: 0.103 local terms energy: -115.784161 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -17.531 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -618.753681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.753681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.760987 (E_RNA) where: Base-Base interactions energy: -427.441 where: short stacking energy: -195.084 Base-Backbone interact. energy: -0.041 local terms energy: -191.278275 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -33.302 flat angles C4'-P-C4' energy: -36.000 flat angles P-C4'-P energy: -29.286 tors. eta vs tors. theta energy: -55.566 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -621.400299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.400299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.480411 (E_RNA) where: Base-Base interactions energy: -429.387 where: short stacking energy: -185.659 Base-Backbone interact. energy: -1.402 local terms energy: -190.691150 where: bonds (distance) C4'-P energy: -31.839 bonds (distance) P-C4' energy: -33.582 flat angles C4'-P-C4' energy: -37.703 flat angles P-C4'-P energy: -31.200 tors. eta vs tors. theta energy: -56.367 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -584.488544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.488544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.671715 (E_RNA) where: Base-Base interactions energy: -409.340 where: short stacking energy: -188.149 Base-Backbone interact. energy: -0.692 local terms energy: -174.639137 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -33.093 flat angles C4'-P-C4' energy: -36.355 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -52.429 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -585.883542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.883542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.900280 (E_RNA) where: Base-Base interactions energy: -411.376 where: short stacking energy: -180.727 Base-Backbone interact. energy: 0.427 local terms energy: -174.951106 where: bonds (distance) C4'-P energy: -34.637 bonds (distance) P-C4' energy: -34.778 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -45.865 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: 8 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -569.795350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.795350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.396928 (E_RNA) where: Base-Base interactions energy: -383.796 where: short stacking energy: -171.931 Base-Backbone interact. energy: -0.309 local terms energy: -186.291724 where: bonds (distance) C4'-P energy: -32.191 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -39.041 flat angles P-C4'-P energy: -30.892 tors. eta vs tors. theta energy: -53.882 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: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -520.889783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.889783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.980020 (E_RNA) where: Base-Base interactions energy: -359.965 where: short stacking energy: -157.341 Base-Backbone interact. energy: -0.257 local terms energy: -160.758377 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -38.071 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -42.310 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -436.746120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.746120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.960207 (E_RNA) where: Base-Base interactions energy: -298.967 where: short stacking energy: -131.195 Base-Backbone interact. energy: -0.284 local terms energy: -137.710133 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -34.037 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -448.182053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.182053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.239580 (E_RNA) where: Base-Base interactions energy: -310.553 where: short stacking energy: -153.346 Base-Backbone interact. energy: -0.152 local terms energy: -137.534025 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -37.244 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: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -316.619772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.619772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.257693 (E_RNA) where: Base-Base interactions energy: -187.476 where: short stacking energy: -94.006 Base-Backbone interact. energy: -0.279 local terms energy: -129.502859 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -24.387 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -310.785216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.785216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.842045 (E_RNA) where: Base-Base interactions energy: -199.674 where: short stacking energy: -99.821 Base-Backbone interact. energy: -0.263 local terms energy: -110.904808 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -16.509 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -626.098530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.098530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.135832 (E_RNA) where: Base-Base interactions energy: -434.763 where: short stacking energy: -188.696 Base-Backbone interact. energy: -1.454 local terms energy: -189.918746 where: bonds (distance) C4'-P energy: -30.972 bonds (distance) P-C4' energy: -36.314 flat angles C4'-P-C4' energy: -36.680 flat angles P-C4'-P energy: -31.253 tors. eta vs tors. theta energy: -54.700 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: 2, replica: 2 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -599.105201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.105201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.105201 (E_RNA) where: Base-Base interactions energy: -416.714 where: short stacking energy: -194.489 Base-Backbone interact. energy: -0.003 local terms energy: -182.387884 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -34.599 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -57.809 Dist. restrs. and SS energy: -0.000 (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: 30 Temperature: 1.000000 Total energy: -593.149081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.149081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.180958 (E_RNA) where: Base-Base interactions energy: -419.156 where: short stacking energy: -188.922 Base-Backbone interact. energy: 1.923 local terms energy: -175.947728 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -38.765 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -54.112 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -586.188452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.188452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.596838 (E_RNA) where: Base-Base interactions energy: -397.084 where: short stacking energy: -186.450 Base-Backbone interact. energy: -0.805 local terms energy: -188.707914 where: bonds (distance) C4'-P energy: -37.775 bonds (distance) P-C4' energy: -36.818 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -55.110 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: 5, replica: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -565.191127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.191127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.559853 (E_RNA) where: Base-Base interactions energy: -396.936 where: short stacking energy: -165.465 Base-Backbone interact. energy: -0.073 local terms energy: -168.550800 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -34.423 flat angles C4'-P-C4' energy: -36.525 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -50.135 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: 30 Temperature: 1.150000 Total energy: -493.119585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.119585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.196774 (E_RNA) where: Base-Base interactions energy: -329.636 where: short stacking energy: -140.285 Base-Backbone interact. energy: -1.377 local terms energy: -162.184037 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -35.181 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -44.203 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: 4 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -478.559418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.559418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.792012 (E_RNA) where: Base-Base interactions energy: -322.879 where: short stacking energy: -145.050 Base-Backbone interact. energy: -1.092 local terms energy: -154.820614 where: bonds (distance) C4'-P energy: -34.359 bonds (distance) P-C4' energy: -33.286 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -35.210 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: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -418.813439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.813439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.886456 (E_RNA) where: Base-Base interactions energy: -281.249 where: short stacking energy: -123.145 Base-Backbone interact. energy: 0.480 local terms energy: -138.117532 where: bonds (distance) C4'-P energy: -33.805 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -26.796 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: 30 Temperature: 1.300000 Total energy: -367.115351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.115351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.591262 (E_RNA) where: Base-Base interactions energy: -234.466 where: short stacking energy: -126.993 Base-Backbone interact. energy: -0.120 local terms energy: -133.005960 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -33.947 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -318.108996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.108996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.169491 (E_RNA) where: Base-Base interactions energy: -192.804 where: short stacking energy: -95.977 Base-Backbone interact. energy: -0.597 local terms energy: -124.768657 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -19.224 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: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -637.732037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.732037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.760561 (E_RNA) where: Base-Base interactions energy: -451.095 where: short stacking energy: -199.249 Base-Backbone interact. energy: -0.168 local terms energy: -186.497540 where: bonds (distance) C4'-P energy: -33.897 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -39.960 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -52.896 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -606.191720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.191720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.209356 (E_RNA) where: Base-Base interactions energy: -412.615 where: short stacking energy: -193.891 Base-Backbone interact. energy: -0.001 local terms energy: -193.592675 where: bonds (distance) C4'-P energy: -33.843 bonds (distance) P-C4' energy: -34.578 flat angles C4'-P-C4' energy: -37.418 flat angles P-C4'-P energy: -30.395 tors. eta vs tors. theta energy: -57.358 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: 31 Temperature: 1.000000 Total energy: -595.118482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.118482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.267410 (E_RNA) where: Base-Base interactions energy: -427.112 where: short stacking energy: -192.288 Base-Backbone interact. energy: -0.183 local terms energy: -167.971722 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -53.522 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -588.024848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.024848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.143453 (E_RNA) where: Base-Base interactions energy: -412.588 where: short stacking energy: -185.469 Base-Backbone interact. energy: -0.733 local terms energy: -174.822719 where: bonds (distance) C4'-P energy: -29.826 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -56.738 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: 31 Temperature: 1.100000 Total energy: -575.328741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.328741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.605773 (E_RNA) where: Base-Base interactions energy: -396.404 where: short stacking energy: -172.344 Base-Backbone interact. energy: -1.302 local terms energy: -177.899778 where: bonds (distance) C4'-P energy: -35.109 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -35.731 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -52.419 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -522.969370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.969370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.315453 (E_RNA) where: Base-Base interactions energy: -377.311 where: short stacking energy: -161.855 Base-Backbone interact. energy: -0.593 local terms energy: -145.412060 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -44.494 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: 5 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -465.300797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.300797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.321642 (E_RNA) where: Base-Base interactions energy: -308.888 where: short stacking energy: -148.044 Base-Backbone interact. energy: -0.216 local terms energy: -156.217803 where: bonds (distance) C4'-P energy: -29.250 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -38.545 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -43.907 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: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -373.322198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.322198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.443565 (E_RNA) where: Base-Base interactions energy: -249.115 where: short stacking energy: -124.689 Base-Backbone interact. energy: -0.544 local terms energy: -123.785091 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -28.427 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -327.628382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.628382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.673776 (E_RNA) where: Base-Base interactions energy: -212.516 where: short stacking energy: -113.368 Base-Backbone interact. energy: -0.257 local terms energy: -114.901534 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -23.715 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: 7 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -296.213511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.213511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.666808 (E_RNA) where: Base-Base interactions energy: -184.298 where: short stacking energy: -98.543 Base-Backbone interact. energy: -0.366 local terms energy: -112.003043 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -11.674 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: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -633.562525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.562525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.614421 (E_RNA) where: Base-Base interactions energy: -448.894 where: short stacking energy: -194.690 Base-Backbone interact. energy: -0.122 local terms energy: -184.598450 where: bonds (distance) C4'-P energy: -32.033 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -39.939 flat angles P-C4'-P energy: -31.649 tors. eta vs tors. theta energy: -52.293 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -608.015364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.015364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.108061 (E_RNA) where: Base-Base interactions energy: -412.544 where: short stacking energy: -190.023 Base-Backbone interact. energy: -0.154 local terms energy: -195.409862 where: bonds (distance) C4'-P energy: -36.466 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -41.013 flat angles P-C4'-P energy: -31.701 tors. eta vs tors. theta energy: -55.560 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -594.124236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.124236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.299603 (E_RNA) where: Base-Base interactions energy: -415.968 where: short stacking energy: -190.095 Base-Backbone interact. energy: -0.055 local terms energy: -178.276867 where: bonds (distance) C4'-P energy: -30.949 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -36.178 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -52.561 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -594.929992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.929992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.174338 (E_RNA) where: Base-Base interactions energy: -415.460 where: short stacking energy: -188.727 Base-Backbone interact. energy: -0.382 local terms energy: -179.332211 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -33.415 flat angles C4'-P-C4' energy: -38.425 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -55.099 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -536.787433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.787433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.869426 (E_RNA) where: Base-Base interactions energy: -377.464 where: short stacking energy: -170.201 Base-Backbone interact. energy: -0.208 local terms energy: -159.196921 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -43.905 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -550.125667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.125667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.300558 (E_RNA) where: Base-Base interactions energy: -391.843 where: short stacking energy: -166.854 Base-Backbone interact. energy: 1.977 local terms energy: -160.434853 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -37.218 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -43.947 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: 32 Temperature: 1.200000 Total energy: -473.520787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.520787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.554393 (E_RNA) where: Base-Base interactions energy: -325.716 where: short stacking energy: -142.399 Base-Backbone interact. energy: -0.057 local terms energy: -147.781481 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -34.066 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -39.501 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -385.469712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.469712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.524351 (E_RNA) where: Base-Base interactions energy: -245.668 where: short stacking energy: -111.388 Base-Backbone interact. energy: -1.377 local terms energy: -138.479136 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -37.157 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -27.300 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: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -318.718375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.718375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.841556 (E_RNA) where: Base-Base interactions energy: -198.868 where: short stacking energy: -103.700 Base-Backbone interact. energy: 0.236 local terms energy: -120.209626 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -21.085 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -308.294287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.294287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.307654 (E_RNA) where: Base-Base interactions energy: -190.398 where: short stacking energy: -84.291 Base-Backbone interact. energy: 0.734 local terms energy: -118.643974 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -35.529 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -19.417 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -621.660412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.660412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.889550 (E_RNA) where: Base-Base interactions energy: -440.489 where: short stacking energy: -201.360 Base-Backbone interact. energy: -0.377 local terms energy: -181.023527 where: bonds (distance) C4'-P energy: -33.677 bonds (distance) P-C4' energy: -34.707 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -54.617 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -599.680407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.680407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.722515 (E_RNA) where: Base-Base interactions energy: -413.809 where: short stacking energy: -186.154 Base-Backbone interact. energy: -0.247 local terms energy: -185.666526 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -39.772 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -57.149 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: 3 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -585.920106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.920106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.941986 (E_RNA) where: Base-Base interactions energy: -410.942 where: short stacking energy: -194.502 Base-Backbone interact. energy: -0.125 local terms energy: -174.875379 where: bonds (distance) C4'-P energy: -34.331 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -57.031 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -592.841339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.841339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.893845 (E_RNA) where: Base-Base interactions energy: -418.480 where: short stacking energy: -176.917 Base-Backbone interact. energy: -0.461 local terms energy: -173.953409 where: bonds (distance) C4'-P energy: -31.445 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -38.294 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -52.335 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: 4 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -536.396374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.396374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.715213 (E_RNA) where: Base-Base interactions energy: -365.941 where: short stacking energy: -165.135 Base-Backbone interact. energy: 0.884 local terms energy: -171.658483 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -33.734 flat angles C4'-P-C4' energy: -38.175 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -501.133699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.133699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.163783 (E_RNA) where: Base-Base interactions energy: -328.311 where: short stacking energy: -148.682 Base-Backbone interact. energy: 0.158 local terms energy: -173.010929 where: bonds (distance) C4'-P energy: -34.489 bonds (distance) P-C4' energy: -37.156 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -47.188 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: 33 Temperature: 1.200000 Total energy: -436.098909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.098909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.411788 (E_RNA) where: Base-Base interactions energy: -290.543 where: short stacking energy: -129.078 Base-Backbone interact. energy: -0.237 local terms energy: -145.632067 where: bonds (distance) C4'-P energy: -33.574 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -31.609 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: 33 Temperature: 1.250000 Total energy: -371.793214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.793214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.957161 (E_RNA) where: Base-Base interactions energy: -244.966 where: short stacking energy: -123.422 Base-Backbone interact. energy: -0.524 local terms energy: -126.467067 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -32.727 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: 33 Temperature: 1.300000 Total energy: -338.739773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.739773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.856458 (E_RNA) where: Base-Base interactions energy: -214.948 where: short stacking energy: -97.597 Base-Backbone interact. energy: 1.777 local terms energy: -125.684727 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -21.719 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -301.167693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.167693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.785558 (E_RNA) where: Base-Base interactions energy: -188.799 where: short stacking energy: -81.999 Base-Backbone interact. energy: 0.429 local terms energy: -113.415810 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -11.743 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: 1, replica: 2 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -610.799940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.799940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.021080 (E_RNA) where: Base-Base interactions energy: -420.739 where: short stacking energy: -194.855 Base-Backbone interact. energy: -1.143 local terms energy: -189.139170 where: bonds (distance) C4'-P energy: -34.989 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -42.932 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -57.352 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -616.655108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.655108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.882991 (E_RNA) where: Base-Base interactions energy: -432.342 where: short stacking energy: -191.025 Base-Backbone interact. energy: -0.008 local terms energy: -184.533270 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -38.298 flat angles C4'-P-C4' energy: -39.202 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -52.472 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -607.468661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.468661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.480329 (E_RNA) where: Base-Base interactions energy: -430.034 where: short stacking energy: -184.203 Base-Backbone interact. energy: -0.637 local terms energy: -176.809498 where: bonds (distance) C4'-P energy: -32.571 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -36.736 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -54.741 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -585.953323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.953323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.094432 (E_RNA) where: Base-Base interactions energy: -408.028 where: short stacking energy: -188.021 Base-Backbone interact. energy: -0.019 local terms energy: -178.047459 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -37.025 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -55.538 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -513.246212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.246212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.454726 (E_RNA) where: Base-Base interactions energy: -360.770 where: short stacking energy: -173.194 Base-Backbone interact. energy: -0.238 local terms energy: -152.446733 where: bonds (distance) C4'-P energy: -30.380 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -43.426 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: 8 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -486.303876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.303876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.387961 (E_RNA) where: Base-Base interactions energy: -332.486 where: short stacking energy: -150.507 Base-Backbone interact. energy: 0.013 local terms energy: -153.915777 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -33.069 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -41.974 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -460.166155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.166155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.336542 (E_RNA) where: Base-Base interactions energy: -313.795 where: short stacking energy: -141.851 Base-Backbone interact. energy: -1.799 local terms energy: -144.742739 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -38.663 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -361.607055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.607055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.722292 (E_RNA) where: Base-Base interactions energy: -228.823 where: short stacking energy: -119.619 Base-Backbone interact. energy: -0.306 local terms energy: -132.593197 where: bonds (distance) C4'-P energy: -33.862 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -25.651 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: 34 Temperature: 1.300000 Total energy: -343.130951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.130951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.249870 (E_RNA) where: Base-Base interactions energy: -222.005 where: short stacking energy: -120.254 Base-Backbone interact. energy: 4.905 local terms energy: -126.150111 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -27.926 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: 7 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -308.347975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.347975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.784530 (E_RNA) where: Base-Base interactions energy: -176.484 where: short stacking energy: -93.647 Base-Backbone interact. energy: -1.013 local terms energy: -131.287775 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -18.949 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: 2 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -618.249227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.249227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.539546 (E_RNA) where: Base-Base interactions energy: -424.409 where: short stacking energy: -198.214 Base-Backbone interact. energy: -0.315 local terms energy: -193.816135 where: bonds (distance) C4'-P energy: -32.450 bonds (distance) P-C4' energy: -36.995 flat angles C4'-P-C4' energy: -41.058 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -59.318 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -621.210835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.210835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.363819 (E_RNA) where: Base-Base interactions energy: -438.749 where: short stacking energy: -183.493 Base-Backbone interact. energy: -0.141 local terms energy: -182.473521 where: bonds (distance) C4'-P energy: -32.800 bonds (distance) P-C4' energy: -32.995 flat angles C4'-P-C4' energy: -35.469 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: -51.773 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -618.498760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.498760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.500188 (E_RNA) where: Base-Base interactions energy: -445.129 where: short stacking energy: -200.813 Base-Backbone interact. energy: -1.046 local terms energy: -172.325770 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -35.286 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -55.104 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: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -585.135067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.135067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.195141 (E_RNA) where: Base-Base interactions energy: -400.514 where: short stacking energy: -185.616 Base-Backbone interact. energy: -1.435 local terms energy: -183.245525 where: bonds (distance) C4'-P energy: -32.587 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -36.503 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -57.057 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: 4 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -502.228494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.228494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.389852 (E_RNA) where: Base-Base interactions energy: -350.613 where: short stacking energy: -158.905 Base-Backbone interact. energy: -0.502 local terms energy: -151.275184 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -45.121 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -501.923431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.923431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.136783 (E_RNA) where: Base-Base interactions energy: -348.670 where: short stacking energy: -141.194 Base-Backbone interact. energy: -0.511 local terms energy: -152.955752 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -35.416 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -35.266 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: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -468.446958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.446958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.531339 (E_RNA) where: Base-Base interactions energy: -308.582 where: short stacking energy: -136.061 Base-Backbone interact. energy: -0.404 local terms energy: -159.544774 where: bonds (distance) C4'-P energy: -34.972 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -33.510 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: 35 Temperature: 1.250000 Total energy: -371.520407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.520407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.543006 (E_RNA) where: Base-Base interactions energy: -225.945 where: short stacking energy: -115.111 Base-Backbone interact. energy: -1.104 local terms energy: -144.494306 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -34.173 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -25.905 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: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -354.393859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.393859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.546023 (E_RNA) where: Base-Base interactions energy: -214.689 where: short stacking energy: -104.454 Base-Backbone interact. energy: -0.233 local terms energy: -139.623835 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -35.771 flat angles P-C4'-P energy: -28.938 tors. eta vs tors. theta energy: -21.230 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -391.509908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.509908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.588309 (E_RNA) where: Base-Base interactions energy: -263.682 where: short stacking energy: -124.472 Base-Backbone interact. energy: -0.265 local terms energy: -127.641648 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -28.689 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -626.562080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.562080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.636020 (E_RNA) where: Base-Base interactions energy: -434.352 where: short stacking energy: -200.468 Base-Backbone interact. energy: -0.313 local terms energy: -191.971424 where: bonds (distance) C4'-P energy: -35.390 bonds (distance) P-C4' energy: -35.390 flat angles C4'-P-C4' energy: -37.726 flat angles P-C4'-P energy: -30.985 tors. eta vs tors. theta energy: -52.480 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -609.660985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.660985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.682927 (E_RNA) where: Base-Base interactions energy: -414.516 where: short stacking energy: -196.026 Base-Backbone interact. energy: -1.349 local terms energy: -193.817822 where: bonds (distance) C4'-P energy: -35.987 bonds (distance) P-C4' energy: -33.909 flat angles C4'-P-C4' energy: -41.608 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -59.484 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -622.306356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.306356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.413916 (E_RNA) where: Base-Base interactions energy: -441.095 where: short stacking energy: -189.679 Base-Backbone interact. energy: -0.527 local terms energy: -180.791544 where: bonds (distance) C4'-P energy: -32.254 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -36.193 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -57.125 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: 36 Temperature: 1.050000 Total energy: -583.296496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.296496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.327361 (E_RNA) where: Base-Base interactions energy: -401.020 where: short stacking energy: -181.818 Base-Backbone interact. energy: 0.573 local terms energy: -182.880335 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -37.218 flat angles C4'-P-C4' energy: -36.941 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -54.602 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -547.699586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.699586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.125041 (E_RNA) where: Base-Base interactions energy: -388.146 where: short stacking energy: -162.451 Base-Backbone interact. energy: -0.250 local terms energy: -159.729361 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -43.021 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -478.903508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.903508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.974459 (E_RNA) where: Base-Base interactions energy: -334.820 where: short stacking energy: -152.102 Base-Backbone interact. energy: -0.292 local terms energy: -143.862343 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -23.127 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -39.062 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -421.878021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.878021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.962062 (E_RNA) where: Base-Base interactions energy: -285.451 where: short stacking energy: -115.991 Base-Backbone interact. energy: -0.199 local terms energy: -136.312067 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -34.236 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -24.312 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: 36 Temperature: 1.250000 Total energy: -370.965026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.965026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.006234 (E_RNA) where: Base-Base interactions energy: -232.835 where: short stacking energy: -104.956 Base-Backbone interact. energy: 1.965 local terms energy: -140.135474 where: bonds (distance) C4'-P energy: -33.746 bonds (distance) P-C4' energy: -33.400 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -17.585 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: 7 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -403.224282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.224282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.285937 (E_RNA) where: Base-Base interactions energy: -267.689 where: short stacking energy: -115.265 Base-Backbone interact. energy: -0.916 local terms energy: -134.680795 where: bonds (distance) C4'-P energy: -31.557 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -24.037 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: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -330.211258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.211258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.568950 (E_RNA) where: Base-Base interactions energy: -214.783 where: short stacking energy: -98.132 Base-Backbone interact. energy: -0.598 local terms energy: -115.187644 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -21.109 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -627.845478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.845478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.845478 (E_RNA) where: Base-Base interactions energy: -444.221 where: short stacking energy: -194.780 Base-Backbone interact. energy: -1.188 local terms energy: -182.437312 where: bonds (distance) C4'-P energy: -32.668 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -37.545 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -52.834 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: 2, replica: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -610.687362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.687362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.763687 (E_RNA) where: Base-Base interactions energy: -434.786 where: short stacking energy: -193.465 Base-Backbone interact. energy: -0.976 local terms energy: -175.002011 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -37.294 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -28.185 tors. eta vs tors. theta energy: -55.490 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -577.895044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.895044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.897226 (E_RNA) where: Base-Base interactions energy: -402.299 where: short stacking energy: -175.928 Base-Backbone interact. energy: -0.251 local terms energy: -175.347347 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -33.556 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -28.707 tors. eta vs tors. theta energy: -53.741 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -580.985738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.985738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.193225 (E_RNA) where: Base-Base interactions energy: -417.293 where: short stacking energy: -189.368 Base-Backbone interact. energy: -0.465 local terms energy: -163.436065 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -37.059 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -55.381 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -546.811529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.811529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.900207 (E_RNA) where: Base-Base interactions energy: -377.761 where: short stacking energy: -164.564 Base-Backbone interact. energy: -0.022 local terms energy: -169.116828 where: bonds (distance) C4'-P energy: -32.307 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -51.512 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -501.205202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.205202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.474893 (E_RNA) where: Base-Base interactions energy: -339.943 where: short stacking energy: -164.084 Base-Backbone interact. energy: -0.609 local terms energy: -160.922568 where: bonds (distance) C4'-P energy: -32.495 bonds (distance) P-C4' energy: -31.786 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -40.677 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -434.410305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.410305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.898926 (E_RNA) where: Base-Base interactions energy: -295.081 where: short stacking energy: -126.671 Base-Backbone interact. energy: -0.745 local terms energy: -139.072561 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -34.014 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -415.706925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.706925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.812682 (E_RNA) where: Base-Base interactions energy: -268.960 where: short stacking energy: -135.651 Base-Backbone interact. energy: -0.524 local terms energy: -146.328482 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -34.367 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -38.397 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: 37 Temperature: 1.300000 Total energy: -317.909198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.909198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.954150 (E_RNA) where: Base-Base interactions energy: -186.645 where: short stacking energy: -96.719 Base-Backbone interact. energy: 0.080 local terms energy: -131.389403 where: bonds (distance) C4'-P energy: -35.961 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -23.472 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: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -312.971855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.971855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.981283 (E_RNA) where: Base-Base interactions energy: -190.807 where: short stacking energy: -100.992 Base-Backbone interact. energy: 0.040 local terms energy: -122.214133 where: bonds (distance) C4'-P energy: -32.037 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -14.348 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -631.129980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.129980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.129980 (E_RNA) where: Base-Base interactions energy: -435.828 where: short stacking energy: -195.633 Base-Backbone interact. energy: -0.105 local terms energy: -195.197085 where: bonds (distance) C4'-P energy: -36.144 bonds (distance) P-C4' energy: -37.280 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -32.225 tors. eta vs tors. theta energy: -55.595 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: 2, replica: 1 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -621.363351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.363351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.548924 (E_RNA) where: Base-Base interactions energy: -451.337 where: short stacking energy: -197.052 Base-Backbone interact. energy: -0.129 local terms energy: -170.081943 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -35.121 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -54.948 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -594.083672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.083672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.249139 (E_RNA) where: Base-Base interactions energy: -412.244 where: short stacking energy: -193.443 Base-Backbone interact. energy: -1.268 local terms energy: -180.737356 where: bonds (distance) C4'-P energy: -34.202 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -59.326 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -582.310918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.310918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.314365 (E_RNA) where: Base-Base interactions energy: -412.771 where: short stacking energy: -183.488 Base-Backbone interact. energy: -0.848 local terms energy: -168.695377 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -35.902 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -57.137 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: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -540.984251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.984251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.228483 (E_RNA) where: Base-Base interactions energy: -377.067 where: short stacking energy: -160.189 Base-Backbone interact. energy: 0.970 local terms energy: -165.131688 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -43.498 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: 6, replica: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -547.464686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.464686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.239145 (E_RNA) where: Base-Base interactions energy: -360.928 where: short stacking energy: -155.388 Base-Backbone interact. energy: -0.366 local terms energy: -186.944671 where: bonds (distance) C4'-P energy: -37.436 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -42.264 flat angles P-C4'-P energy: -29.311 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -434.106446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.106446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.197825 (E_RNA) where: Base-Base interactions energy: -281.481 where: short stacking energy: -130.030 Base-Backbone interact. energy: -0.123 local terms energy: -152.593848 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -36.036 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -39.675 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: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -391.732002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.732002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.767081 (E_RNA) where: Base-Base interactions energy: -255.684 where: short stacking energy: -114.706 Base-Backbone interact. energy: 1.035 local terms energy: -137.117666 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -36.190 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -27.551 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: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -313.925078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.925078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.151987 (E_RNA) where: Base-Base interactions energy: -191.215 where: short stacking energy: -88.868 Base-Backbone interact. energy: 0.014 local terms energy: -122.951110 where: bonds (distance) C4'-P energy: -35.677 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -14.678 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: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -323.405949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.405949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.656978 (E_RNA) where: Base-Base interactions energy: -213.073 where: short stacking energy: -111.952 Base-Backbone interact. energy: -0.179 local terms energy: -110.405663 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -27.125 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -634.158871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.158871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.304024 (E_RNA) where: Base-Base interactions energy: -439.826 where: short stacking energy: -190.484 Base-Backbone interact. energy: -0.031 local terms energy: -194.447302 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -38.018 flat angles C4'-P-C4' energy: -37.404 flat angles P-C4'-P energy: -32.309 tors. eta vs tors. theta energy: -54.727 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -622.981542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.981542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.081681 (E_RNA) where: Base-Base interactions energy: -441.722 where: short stacking energy: -197.832 Base-Backbone interact. energy: -0.717 local terms energy: -180.642378 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -39.469 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -57.025 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -590.669676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.669676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.816798 (E_RNA) where: Base-Base interactions energy: -409.092 where: short stacking energy: -188.616 Base-Backbone interact. energy: -0.044 local terms energy: -181.680409 where: bonds (distance) C4'-P energy: -33.254 bonds (distance) P-C4' energy: -33.848 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -57.888 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -578.930839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.930839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.150081 (E_RNA) where: Base-Base interactions energy: -412.789 where: short stacking energy: -178.146 Base-Backbone interact. energy: -0.056 local terms energy: -166.305311 where: bonds (distance) C4'-P energy: -33.031 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -57.027 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -533.704291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.704291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.781256 (E_RNA) where: Base-Base interactions energy: -370.931 where: short stacking energy: -159.834 Base-Backbone interact. energy: -0.080 local terms energy: -162.770499 where: bonds (distance) C4'-P energy: -32.491 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -45.973 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: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -552.667800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.667800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.876279 (E_RNA) where: Base-Base interactions energy: -384.811 where: short stacking energy: -156.977 Base-Backbone interact. energy: -0.210 local terms energy: -167.855653 where: bonds (distance) C4'-P energy: -31.101 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -37.520 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -44.373 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -432.121771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.121771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.356273 (E_RNA) where: Base-Base interactions energy: -283.185 where: short stacking energy: -141.224 Base-Backbone interact. energy: -0.212 local terms energy: -148.959797 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -31.839 flat angles C4'-P-C4' energy: -36.937 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -27.697 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: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -416.292776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.292776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.442745 (E_RNA) where: Base-Base interactions energy: -266.117 where: short stacking energy: -126.585 Base-Backbone interact. energy: 0.283 local terms energy: -150.607967 where: bonds (distance) C4'-P energy: -34.583 bonds (distance) P-C4' energy: -38.975 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -27.489 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: 39 Temperature: 1.300000 Total energy: -309.874546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.874546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.943150 (E_RNA) where: Base-Base interactions energy: -196.534 where: short stacking energy: -104.991 Base-Backbone interact. energy: -0.327 local terms energy: -113.082737 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -31.212 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -7.025 tors. eta vs tors. theta energy: -19.823 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -296.002594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.002594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.318161 (E_RNA) where: Base-Base interactions energy: -190.790 where: short stacking energy: -91.340 Base-Backbone interact. energy: 0.857 local terms energy: -106.385421 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -12.130 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -626.690102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.690102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.826423 (E_RNA) where: Base-Base interactions energy: -434.754 where: short stacking energy: -194.841 Base-Backbone interact. energy: 0.998 local terms energy: -193.070041 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -38.289 flat angles C4'-P-C4' energy: -41.498 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -54.627 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -618.407593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.407593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.489884 (E_RNA) where: Base-Base interactions energy: -430.539 where: short stacking energy: -187.581 Base-Backbone interact. energy: -0.058 local terms energy: -187.892737 where: bonds (distance) C4'-P energy: -35.572 bonds (distance) P-C4' energy: -32.626 flat angles C4'-P-C4' energy: -41.062 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -53.079 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: 3 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -593.940389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.940389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.160727 (E_RNA) where: Base-Base interactions energy: -416.210 where: short stacking energy: -181.742 Base-Backbone interact. energy: -0.123 local terms energy: -177.827556 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -32.119 tors. eta vs tors. theta energy: -54.769 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -587.009213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.009213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.068163 (E_RNA) where: Base-Base interactions energy: -399.331 where: short stacking energy: -166.816 Base-Backbone interact. energy: -0.429 local terms energy: -187.308706 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -32.853 flat angles C4'-P-C4' energy: -37.508 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: -58.344 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: 8 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -557.723888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.723888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.920748 (E_RNA) where: Base-Base interactions energy: -386.621 where: short stacking energy: -170.767 Base-Backbone interact. energy: -0.937 local terms energy: -170.363392 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -36.008 flat angles C4'-P-C4' energy: -37.382 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -46.255 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -530.137950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.137950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.331595 (E_RNA) where: Base-Base interactions energy: -365.957 where: short stacking energy: -163.113 Base-Backbone interact. energy: -0.108 local terms energy: -164.266907 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -44.817 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: 40 Temperature: 1.200000 Total energy: -422.468532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.468532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.712816 (E_RNA) where: Base-Base interactions energy: -284.613 where: short stacking energy: -121.822 Base-Backbone interact. energy: -0.305 local terms energy: -137.795056 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -31.504 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: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -428.132858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.132858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.386726 (E_RNA) where: Base-Base interactions energy: -281.808 where: short stacking energy: -124.791 Base-Backbone interact. energy: -1.025 local terms energy: -145.553350 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -27.608 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -310.553592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.553592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.950334 (E_RNA) where: Base-Base interactions energy: -187.725 where: short stacking energy: -93.080 Base-Backbone interact. energy: 1.684 local terms energy: -124.909212 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -28.196 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: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -328.038199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.038199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.092459 (E_RNA) where: Base-Base interactions energy: -201.256 where: short stacking energy: -105.675 Base-Backbone interact. energy: 0.204 local terms energy: -127.040280 where: bonds (distance) C4'-P energy: -34.000 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -17.937 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: 41 Temperature: 0.900000 Total energy: -632.653126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.653126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.842648 (E_RNA) where: Base-Base interactions energy: -444.477 where: short stacking energy: -200.647 Base-Backbone interact. energy: 0.945 local terms energy: -189.311192 where: bonds (distance) C4'-P energy: -36.546 bonds (distance) P-C4' energy: -34.295 flat angles C4'-P-C4' energy: -37.686 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -54.453 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -625.508587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.508587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.700313 (E_RNA) where: Base-Base interactions energy: -428.110 where: short stacking energy: -192.909 Base-Backbone interact. energy: -0.280 local terms energy: -197.310136 where: bonds (distance) C4'-P energy: -37.916 bonds (distance) P-C4' energy: -36.414 flat angles C4'-P-C4' energy: -40.995 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -54.530 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -586.302814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.302814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.067821 (E_RNA) where: Base-Base interactions energy: -401.340 where: short stacking energy: -189.390 Base-Backbone interact. energy: -0.525 local terms energy: -185.202346 where: bonds (distance) C4'-P energy: -36.177 bonds (distance) P-C4' energy: -36.405 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -55.567 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -592.503250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.503250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.705530 (E_RNA) where: Base-Base interactions energy: -411.637 where: short stacking energy: -187.757 Base-Backbone interact. energy: -0.632 local terms energy: -180.436540 where: bonds (distance) C4'-P energy: -33.055 bonds (distance) P-C4' energy: -32.480 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -54.792 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: 8 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -543.587733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.587733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.879819 (E_RNA) where: Base-Base interactions energy: -387.440 where: short stacking energy: -168.785 Base-Backbone interact. energy: -0.126 local terms energy: -156.313839 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -495.847641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.847641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.875348 (E_RNA) where: Base-Base interactions energy: -334.139 where: short stacking energy: -159.468 Base-Backbone interact. energy: -1.336 local terms energy: -160.400846 where: bonds (distance) C4'-P energy: -32.176 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -41.967 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: 41 Temperature: 1.200000 Total energy: -451.616015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.616015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.811424 (E_RNA) where: Base-Base interactions energy: -312.146 where: short stacking energy: -138.588 Base-Backbone interact. energy: -0.468 local terms energy: -139.197594 where: bonds (distance) C4'-P energy: -32.971 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -33.370 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: 41 Temperature: 1.250000 Total energy: -426.820061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.820061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.078996 (E_RNA) where: Base-Base interactions energy: -280.066 where: short stacking energy: -120.892 Base-Backbone interact. energy: -0.947 local terms energy: -146.065534 where: bonds (distance) C4'-P energy: -30.348 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -27.672 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -345.855969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.855969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.965337 (E_RNA) where: Base-Base interactions energy: -232.302 where: short stacking energy: -112.301 Base-Backbone interact. energy: 0.001 local terms energy: -113.664230 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -28.336 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: 41 Temperature: 1.350000 Total energy: -321.846317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.846317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.950933 (E_RNA) where: Base-Base interactions energy: -199.593 where: short stacking energy: -91.770 Base-Backbone interact. energy: -0.115 local terms energy: -122.242878 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -7.856 tors. eta vs tors. theta energy: -23.319 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: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -632.490141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.490141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.509387 (E_RNA) where: Base-Base interactions energy: -446.150 where: short stacking energy: -198.128 Base-Backbone interact. energy: 0.477 local terms energy: -186.835960 where: bonds (distance) C4'-P energy: -31.716 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -38.412 flat angles P-C4'-P energy: -29.927 tors. eta vs tors. theta energy: -55.916 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -624.798124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.798124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.006437 (E_RNA) where: Base-Base interactions energy: -435.061 where: short stacking energy: -191.331 Base-Backbone interact. energy: -0.295 local terms energy: -189.650493 where: bonds (distance) C4'-P energy: -31.268 bonds (distance) P-C4' energy: -35.210 flat angles C4'-P-C4' energy: -38.567 flat angles P-C4'-P energy: -29.077 tors. eta vs tors. theta energy: -55.528 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -591.938722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.938722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.076993 (E_RNA) where: Base-Base interactions energy: -402.344 where: short stacking energy: -182.901 Base-Backbone interact. energy: -1.549 local terms energy: -188.183740 where: bonds (distance) C4'-P energy: -29.987 bonds (distance) P-C4' energy: -39.476 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -29.652 tors. eta vs tors. theta energy: -56.722 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: 42 Temperature: 1.050000 Total energy: -577.510128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.510128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.919915 (E_RNA) where: Base-Base interactions energy: -400.669 where: short stacking energy: -185.956 Base-Backbone interact. energy: 0.204 local terms energy: -177.455079 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -39.803 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -53.819 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -560.486870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.486870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.618792 (E_RNA) where: Base-Base interactions energy: -392.208 where: short stacking energy: -177.239 Base-Backbone interact. energy: -0.136 local terms energy: -168.274608 where: bonds (distance) C4'-P energy: -31.932 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -51.125 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -491.133631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.133631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.185568 (E_RNA) where: Base-Base interactions energy: -335.041 where: short stacking energy: -154.119 Base-Backbone interact. energy: -2.718 local terms energy: -153.426955 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -44.180 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: 7 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -433.699593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.699593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.802056 (E_RNA) where: Base-Base interactions energy: -284.909 where: short stacking energy: -114.288 Base-Backbone interact. energy: -0.471 local terms energy: -148.422681 where: bonds (distance) C4'-P energy: -32.199 bonds (distance) P-C4' energy: -31.652 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -32.254 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -436.357619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.357619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.410724 (E_RNA) where: Base-Base interactions energy: -292.734 where: short stacking energy: -135.774 Base-Backbone interact. energy: -0.638 local terms energy: -143.039126 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -36.439 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -31.134 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: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -354.830177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.830177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.022658 (E_RNA) where: Base-Base interactions energy: -242.254 where: short stacking energy: -113.223 Base-Backbone interact. energy: -1.313 local terms energy: -111.455930 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -22.636 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: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -313.976392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.976392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.061713 (E_RNA) where: Base-Base interactions energy: -195.184 where: short stacking energy: -89.148 Base-Backbone interact. energy: -0.705 local terms energy: -118.173357 where: bonds (distance) C4'-P energy: -31.932 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -11.462 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: 43 Temperature: 0.900000 Total energy: -628.309077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.309077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.312746 (E_RNA) where: Base-Base interactions energy: -441.306 where: short stacking energy: -199.577 Base-Backbone interact. energy: -0.730 local terms energy: -186.276637 where: bonds (distance) C4'-P energy: -31.933 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -37.535 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: -55.996 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -604.162426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.162426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.356184 (E_RNA) where: Base-Base interactions energy: -408.362 where: short stacking energy: -195.832 Base-Backbone interact. energy: -0.000 local terms energy: -195.993575 where: bonds (distance) C4'-P energy: -33.601 bonds (distance) P-C4' energy: -36.050 flat angles C4'-P-C4' energy: -38.617 flat angles P-C4'-P energy: -30.804 tors. eta vs tors. theta energy: -56.921 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: 43 Temperature: 1.000000 Total energy: -598.273828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.273828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.342763 (E_RNA) where: Base-Base interactions energy: -423.993 where: short stacking energy: -183.557 Base-Backbone interact. energy: -1.598 local terms energy: -172.751811 where: bonds (distance) C4'-P energy: -30.116 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -37.736 flat angles P-C4'-P energy: -29.237 tors. eta vs tors. theta energy: -48.946 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: 4, replica: 8 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -561.894666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.894666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.894666 (E_RNA) where: Base-Base interactions energy: -403.352 where: short stacking energy: -180.618 Base-Backbone interact. energy: -1.312 local terms energy: -157.230601 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -55.239 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -586.075903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.075903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.234194 (E_RNA) where: Base-Base interactions energy: -409.096 where: short stacking energy: -187.760 Base-Backbone interact. energy: -0.094 local terms energy: -177.044378 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -39.664 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -59.484 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -531.282586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.282586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.664121 (E_RNA) where: Base-Base interactions energy: -371.082 where: short stacking energy: -170.884 Base-Backbone interact. energy: -1.614 local terms energy: -158.968185 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -42.778 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: 7, replica: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -451.034456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.034456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.118874 (E_RNA) where: Base-Base interactions energy: -312.731 where: short stacking energy: -127.846 Base-Backbone interact. energy: 0.035 local terms energy: -138.422677 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -32.017 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: 43 Temperature: 1.250000 Total energy: -433.593481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.593481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.881449 (E_RNA) where: Base-Base interactions energy: -292.506 where: short stacking energy: -116.361 Base-Backbone interact. energy: -2.009 local terms energy: -139.366717 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -37.556 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -367.195082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.195082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.908280 (E_RNA) where: Base-Base interactions energy: -228.307 where: short stacking energy: -119.345 Base-Backbone interact. energy: -1.589 local terms energy: -138.012202 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -34.735 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -33.108 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -354.880342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.880342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.154919 (E_RNA) where: Base-Base interactions energy: -238.636 where: short stacking energy: -106.787 Base-Backbone interact. energy: -1.343 local terms energy: -115.175216 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -13.890 flat angles C4'-P-C4' energy: -35.453 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -19.491 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: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -612.431541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.431541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.554284 (E_RNA) where: Base-Base interactions energy: -416.177 where: short stacking energy: -194.943 Base-Backbone interact. energy: -0.321 local terms energy: -196.055663 where: bonds (distance) C4'-P energy: -35.105 bonds (distance) P-C4' energy: -40.149 flat angles C4'-P-C4' energy: -40.411 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -55.405 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -632.943590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.943590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.039981 (E_RNA) where: Base-Base interactions energy: -435.356 where: short stacking energy: -194.907 Base-Backbone interact. energy: -1.171 local terms energy: -196.513330 where: bonds (distance) C4'-P energy: -34.330 bonds (distance) P-C4' energy: -34.869 flat angles C4'-P-C4' energy: -42.062 flat angles P-C4'-P energy: -31.760 tors. eta vs tors. theta energy: -53.491 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -579.534194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.534194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.810227 (E_RNA) where: Base-Base interactions energy: -394.791 where: short stacking energy: -164.562 Base-Backbone interact. energy: -0.010 local terms energy: -185.008913 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -37.620 flat angles C4'-P-C4' energy: -39.298 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -605.360949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.360949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.373510 (E_RNA) where: Base-Base interactions energy: -428.925 where: short stacking energy: -200.386 Base-Backbone interact. energy: 0.173 local terms energy: -176.621483 where: bonds (distance) C4'-P energy: -32.637 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -36.074 flat angles P-C4'-P energy: -28.740 tors. eta vs tors. theta energy: -54.609 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -561.326250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.326250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.454783 (E_RNA) where: Base-Base interactions energy: -392.948 where: short stacking energy: -175.966 Base-Backbone interact. energy: -0.431 local terms energy: -168.075423 where: bonds (distance) C4'-P energy: -32.713 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -549.471954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.471954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.728600 (E_RNA) where: Base-Base interactions energy: -382.846 where: short stacking energy: -177.020 Base-Backbone interact. energy: -0.048 local terms energy: -166.834925 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -38.537 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -52.658 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: 7 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -444.299677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.299677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.708220 (E_RNA) where: Base-Base interactions energy: -309.001 where: short stacking energy: -131.001 Base-Backbone interact. energy: -0.600 local terms energy: -135.107891 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -32.810 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -467.083748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.083748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.613357 (E_RNA) where: Base-Base interactions energy: -312.935 where: short stacking energy: -146.992 Base-Backbone interact. energy: -0.159 local terms energy: -154.519473 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -35.913 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -37.613 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: 9, replica: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -399.160806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.160806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.704299 (E_RNA) where: Base-Base interactions energy: -256.894 where: short stacking energy: -124.265 Base-Backbone interact. energy: -0.355 local terms energy: -142.455394 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -28.245 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: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -365.480752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.480752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.634603 (E_RNA) where: Base-Base interactions energy: -236.189 where: short stacking energy: -109.207 Base-Backbone interact. energy: -0.655 local terms energy: -128.790785 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -27.498 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: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -608.975831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.975831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.998048 (E_RNA) where: Base-Base interactions energy: -410.895 where: short stacking energy: -192.869 Base-Backbone interact. energy: -2.046 local terms energy: -196.056639 where: bonds (distance) C4'-P energy: -33.767 bonds (distance) P-C4' energy: -33.827 flat angles C4'-P-C4' energy: -39.682 flat angles P-C4'-P energy: -33.025 tors. eta vs tors. theta energy: -55.755 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -623.562435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.562435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.598617 (E_RNA) where: Base-Base interactions energy: -441.952 where: short stacking energy: -198.145 Base-Backbone interact. energy: -0.515 local terms energy: -181.131033 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -37.437 flat angles P-C4'-P energy: -28.791 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: 3, replica: 8 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -584.645492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.645492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.076620 (E_RNA) where: Base-Base interactions energy: -420.036 where: short stacking energy: -171.261 Base-Backbone interact. energy: -0.306 local terms energy: -164.733898 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -36.793 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -52.177 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -604.011332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.011332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.094829 (E_RNA) where: Base-Base interactions energy: -420.896 where: short stacking energy: -183.694 Base-Backbone interact. energy: -0.661 local terms energy: -182.537263 where: bonds (distance) C4'-P energy: -33.477 bonds (distance) P-C4' energy: -32.670 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -55.354 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: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -579.489753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.489753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.694591 (E_RNA) where: Base-Base interactions energy: -412.328 where: short stacking energy: -181.031 Base-Backbone interact. energy: -1.502 local terms energy: -165.864105 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -36.492 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -51.990 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -532.956748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.956748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.028829 (E_RNA) where: Base-Base interactions energy: -370.609 where: short stacking energy: -167.104 Base-Backbone interact. energy: -1.193 local terms energy: -161.226667 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -33.813 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -448.769428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.769428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.858141 (E_RNA) where: Base-Base interactions energy: -316.172 where: short stacking energy: -148.792 Base-Backbone interact. energy: 0.049 local terms energy: -132.735129 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -35.152 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -438.200703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.200703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.363976 (E_RNA) where: Base-Base interactions energy: -289.622 where: short stacking energy: -133.659 Base-Backbone interact. energy: -0.399 local terms energy: -148.343023 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -37.514 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: 45 Temperature: 1.300000 Total energy: -376.815721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.815721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.956640 (E_RNA) where: Base-Base interactions energy: -267.464 where: short stacking energy: -126.912 Base-Backbone interact. energy: -0.282 local terms energy: -109.210665 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -12.951 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -26.583 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: 45 Temperature: 1.350000 Total energy: -356.817159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.817159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.842309 (E_RNA) where: Base-Base interactions energy: -230.846 where: short stacking energy: -103.018 Base-Backbone interact. energy: -0.911 local terms energy: -125.086070 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -25.445 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: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -637.100558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.100558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.132286 (E_RNA) where: Base-Base interactions energy: -456.467 where: short stacking energy: -195.296 Base-Backbone interact. energy: -0.284 local terms energy: -180.381750 where: bonds (distance) C4'-P energy: -34.056 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -35.664 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -53.946 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -600.482974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.482974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.507815 (E_RNA) where: Base-Base interactions energy: -408.682 where: short stacking energy: -192.432 Base-Backbone interact. energy: -0.796 local terms energy: -191.029820 where: bonds (distance) C4'-P energy: -37.047 bonds (distance) P-C4' energy: -36.042 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -29.580 tors. eta vs tors. theta energy: -54.846 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: 8 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -591.152851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.152851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.327811 (E_RNA) where: Base-Base interactions energy: -411.625 where: short stacking energy: -181.481 Base-Backbone interact. energy: -0.210 local terms energy: -179.493626 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -37.938 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -52.802 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -575.516882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.516882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.521175 (E_RNA) where: Base-Base interactions energy: -404.789 where: short stacking energy: -183.207 Base-Backbone interact. energy: 0.778 local terms energy: -171.509883 where: bonds (distance) C4'-P energy: -33.397 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -36.585 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -51.168 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -567.947800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.947800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.199947 (E_RNA) where: Base-Base interactions energy: -403.575 where: short stacking energy: -185.003 Base-Backbone interact. energy: -0.233 local terms energy: -164.391578 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -36.374 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -55.111 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: 4 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -569.353802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.353802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.590380 (E_RNA) where: Base-Base interactions energy: -393.809 where: short stacking energy: -176.131 Base-Backbone interact. energy: -0.147 local terms energy: -175.633684 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -38.537 flat angles P-C4'-P energy: -30.233 tors. eta vs tors. theta energy: -52.976 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -444.017054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.017054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.568241 (E_RNA) where: Base-Base interactions energy: -298.142 where: short stacking energy: -139.918 Base-Backbone interact. energy: -0.393 local terms energy: -146.032919 where: bonds (distance) C4'-P energy: -35.114 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -34.810 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -426.215057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.215057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.375761 (E_RNA) where: Base-Base interactions energy: -279.715 where: short stacking energy: -136.293 Base-Backbone interact. energy: -2.013 local terms energy: -144.647445 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -39.426 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: 46 Temperature: 1.300000 Total energy: -378.752682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.752682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.921013 (E_RNA) where: Base-Base interactions energy: -251.840 where: short stacking energy: -115.985 Base-Backbone interact. energy: -1.891 local terms energy: -125.189136 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -24.995 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: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -411.218162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.218162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.247368 (E_RNA) where: Base-Base interactions energy: -291.776 where: short stacking energy: -135.284 Base-Backbone interact. energy: -0.327 local terms energy: -119.143714 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -30.255 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: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -627.196050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.196050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.251201 (E_RNA) where: Base-Base interactions energy: -448.996 where: short stacking energy: -192.785 Base-Backbone interact. energy: -0.015 local terms energy: -178.239867 where: bonds (distance) C4'-P energy: -32.758 bonds (distance) P-C4' energy: -35.009 flat angles C4'-P-C4' energy: -38.275 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -592.455272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.455272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.717076 (E_RNA) where: Base-Base interactions energy: -414.539 where: short stacking energy: -178.119 Base-Backbone interact. energy: -0.623 local terms energy: -177.554961 where: bonds (distance) C4'-P energy: -32.922 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -53.644 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -587.723012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.723012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.723012 (E_RNA) where: Base-Base interactions energy: -394.011 where: short stacking energy: -186.853 Base-Backbone interact. energy: -0.300 local terms energy: -193.411656 where: bonds (distance) C4'-P energy: -31.701 bonds (distance) P-C4' energy: -35.279 flat angles C4'-P-C4' energy: -37.214 flat angles P-C4'-P energy: -31.496 tors. eta vs tors. theta energy: -57.721 Dist. restrs. and SS energy: -0.000 (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: 47 Temperature: 1.050000 Total energy: -581.101966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.101966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.185004 (E_RNA) where: Base-Base interactions energy: -405.537 where: short stacking energy: -176.999 Base-Backbone interact. energy: -0.525 local terms energy: -175.123964 where: bonds (distance) C4'-P energy: -32.261 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -52.265 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: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -569.765522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.765522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.837094 (E_RNA) where: Base-Base interactions energy: -397.556 where: short stacking energy: -174.402 Base-Backbone interact. energy: -0.219 local terms energy: -172.062259 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -60.751 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: 47 Temperature: 1.150000 Total energy: -570.410558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.410558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.533347 (E_RNA) where: Base-Base interactions energy: -407.948 where: short stacking energy: -186.190 Base-Backbone interact. energy: -0.158 local terms energy: -162.426926 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -465.121215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.121215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.487104 (E_RNA) where: Base-Base interactions energy: -317.885 where: short stacking energy: -141.780 Base-Backbone interact. energy: -0.665 local terms energy: -146.937570 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -39.307 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: 8, replica: 7 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -404.856999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.856999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.997587 (E_RNA) where: Base-Base interactions energy: -272.730 where: short stacking energy: -114.269 Base-Backbone interact. energy: -0.702 local terms energy: -131.565557 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -29.327 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -315.978269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.978269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.991585 (E_RNA) where: Base-Base interactions energy: -203.735 where: short stacking energy: -95.100 Base-Backbone interact. energy: -0.178 local terms energy: -112.078805 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -21.217 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -406.945672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.945672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.962993 (E_RNA) where: Base-Base interactions energy: -278.089 where: short stacking energy: -135.600 Base-Backbone interact. energy: -0.319 local terms energy: -128.555025 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -29.733 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: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -636.448042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.448042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.448042 (E_RNA) where: Base-Base interactions energy: -450.986 where: short stacking energy: -190.477 Base-Backbone interact. energy: -0.716 local terms energy: -184.745461 where: bonds (distance) C4'-P energy: -38.140 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -37.355 flat angles P-C4'-P energy: -30.645 tors. eta vs tors. theta energy: -50.893 Dist. restrs. and SS energy: 0.000 (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: 48 Temperature: 0.950000 Total energy: -597.676435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.676435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.072236 (E_RNA) where: Base-Base interactions energy: -412.776 where: short stacking energy: -181.776 Base-Backbone interact. energy: -0.054 local terms energy: -185.242854 where: bonds (distance) C4'-P energy: -33.245 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -37.425 flat angles P-C4'-P energy: -30.412 tors. eta vs tors. theta energy: -52.723 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: 3, replica: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -610.319227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.319227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.412718 (E_RNA) where: Base-Base interactions energy: -441.934 where: short stacking energy: -187.361 Base-Backbone interact. energy: -0.023 local terms energy: -168.455875 where: bonds (distance) C4'-P energy: -30.869 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -35.258 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -49.082 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: 48 Temperature: 1.050000 Total energy: -586.078424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.078424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.253854 (E_RNA) where: Base-Base interactions energy: -408.430 where: short stacking energy: -184.057 Base-Backbone interact. energy: -0.595 local terms energy: -177.229833 where: bonds (distance) C4'-P energy: -31.611 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -36.181 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -57.678 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -588.688724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.688724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.971340 (E_RNA) where: Base-Base interactions energy: -418.052 where: short stacking energy: -193.680 Base-Backbone interact. energy: -0.211 local terms energy: -170.708536 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -39.283 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -53.738 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: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -554.991123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.991123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.151757 (E_RNA) where: Base-Base interactions energy: -386.406 where: short stacking energy: -180.212 Base-Backbone interact. energy: -0.965 local terms energy: -167.781167 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -34.310 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -53.101 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -505.761661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.761661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.905616 (E_RNA) where: Base-Base interactions energy: -337.797 where: short stacking energy: -152.359 Base-Backbone interact. energy: -0.423 local terms energy: -167.685573 where: bonds (distance) C4'-P energy: -34.397 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -47.028 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: 7 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -428.257674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.257674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.415382 (E_RNA) where: Base-Base interactions energy: -275.538 where: short stacking energy: -121.985 Base-Backbone interact. energy: -0.403 local terms energy: -152.475116 where: bonds (distance) C4'-P energy: -33.681 bonds (distance) P-C4' energy: -34.942 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -32.684 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -400.488822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.488822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.609007 (E_RNA) where: Base-Base interactions energy: -271.344 where: short stacking energy: -129.770 Base-Backbone interact. energy: -1.167 local terms energy: -128.097877 where: bonds (distance) C4'-P energy: -13.398 bonds (distance) P-C4' energy: -34.987 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -29.563 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: 48 Temperature: 1.350000 Total energy: -300.444554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.444554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.713186 (E_RNA) where: Base-Base interactions energy: -187.036 where: short stacking energy: -88.152 Base-Backbone interact. energy: 5.869 local terms energy: -119.547022 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -9.490 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: 1, replica: 1 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -633.955387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.955387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.063165 (E_RNA) where: Base-Base interactions energy: -442.359 where: short stacking energy: -193.779 Base-Backbone interact. energy: -2.351 local terms energy: -189.353170 where: bonds (distance) C4'-P energy: -36.012 bonds (distance) P-C4' energy: -31.970 flat angles C4'-P-C4' energy: -37.619 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -55.433 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: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -596.063060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.063060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.191944 (E_RNA) where: Base-Base interactions energy: -404.625 where: short stacking energy: -188.511 Base-Backbone interact. energy: -0.006 local terms energy: -191.560667 where: bonds (distance) C4'-P energy: -37.422 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -40.079 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -55.240 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -616.074167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.074167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.077741 (E_RNA) where: Base-Base interactions energy: -438.520 where: short stacking energy: -193.242 Base-Backbone interact. energy: -0.003 local terms energy: -177.555605 where: bonds (distance) C4'-P energy: -31.954 bonds (distance) P-C4' energy: -32.727 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -50.789 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: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -601.080498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.080498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.159534 (E_RNA) where: Base-Base interactions energy: -418.676 where: short stacking energy: -177.356 Base-Backbone interact. energy: -0.105 local terms energy: -182.378486 where: bonds (distance) C4'-P energy: -33.307 bonds (distance) P-C4' energy: -35.671 flat angles C4'-P-C4' energy: -36.435 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -55.201 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: 2 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -587.502845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.502845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.622148 (E_RNA) where: Base-Base interactions energy: -410.737 where: short stacking energy: -197.170 Base-Backbone interact. energy: -0.012 local terms energy: -176.873409 where: bonds (distance) C4'-P energy: -33.770 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -37.722 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -57.255 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -551.320552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.320552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.444818 (E_RNA) where: Base-Base interactions energy: -400.286 where: short stacking energy: -175.278 Base-Backbone interact. energy: -0.215 local terms energy: -150.943882 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -55.105 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -462.161871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.161871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.324077 (E_RNA) where: Base-Base interactions energy: -304.757 where: short stacking energy: -147.979 Base-Backbone interact. energy: -0.637 local terms energy: -156.930119 where: bonds (distance) C4'-P energy: -33.747 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -41.073 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -434.381731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.381731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.666549 (E_RNA) where: Base-Base interactions energy: -285.601 where: short stacking energy: -131.566 Base-Backbone interact. energy: -0.407 local terms energy: -148.658413 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -37.780 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: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -365.021941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.021941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.276070 (E_RNA) where: Base-Base interactions energy: -235.540 where: short stacking energy: -111.129 Base-Backbone interact. energy: -0.035 local terms energy: -129.700910 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -26.018 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: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -301.900515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.900515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.088228 (E_RNA) where: Base-Base interactions energy: -191.590 where: short stacking energy: -102.134 Base-Backbone interact. energy: 0.980 local terms energy: -111.478030 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -12.019 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -603.581999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.581999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.630918 (E_RNA) where: Base-Base interactions energy: -418.581 where: short stacking energy: -182.018 Base-Backbone interact. energy: -0.004 local terms energy: -185.046070 where: bonds (distance) C4'-P energy: -35.112 bonds (distance) P-C4' energy: -34.568 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -54.135 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -631.284555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.284555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.327378 (E_RNA) where: Base-Base interactions energy: -439.593 where: short stacking energy: -196.226 Base-Backbone interact. energy: -0.025 local terms energy: -191.708636 where: bonds (distance) C4'-P energy: -33.043 bonds (distance) P-C4' energy: -35.663 flat angles C4'-P-C4' energy: -36.824 flat angles P-C4'-P energy: -29.970 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: 3, replica: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -602.646326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.646326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.853488 (E_RNA) where: Base-Base interactions energy: -427.827 where: short stacking energy: -181.857 Base-Backbone interact. energy: -1.255 local terms energy: -173.771351 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -39.974 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -605.456757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.456757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.502915 (E_RNA) where: Base-Base interactions energy: -415.592 where: short stacking energy: -187.586 Base-Backbone interact. energy: -0.669 local terms energy: -189.241687 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -37.996 flat angles C4'-P-C4' energy: -37.375 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -54.914 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: 5, replica: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -567.299721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.299721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.531487 (E_RNA) where: Base-Base interactions energy: -398.013 where: short stacking energy: -168.987 Base-Backbone interact. energy: -0.135 local terms energy: -169.384163 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -36.506 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -51.845 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: 2 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -563.903230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.903230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.938933 (E_RNA) where: Base-Base interactions energy: -396.817 where: short stacking energy: -180.075 Base-Backbone interact. energy: -0.108 local terms energy: -167.014197 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -59.102 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: 7 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -453.943657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.943657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.283045 (E_RNA) where: Base-Base interactions energy: -306.465 where: short stacking energy: -129.852 Base-Backbone interact. energy: 0.014 local terms energy: -147.832092 where: bonds (distance) C4'-P energy: -30.827 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -39.496 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: 5 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -458.243659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.243659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.478744 (E_RNA) where: Base-Base interactions energy: -314.539 where: short stacking energy: -144.421 Base-Backbone interact. energy: -1.515 local terms energy: -142.424162 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -36.086 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -37.955 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: 50 Temperature: 1.300000 Total energy: -310.991038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.991038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.270195 (E_RNA) where: Base-Base interactions energy: -189.961 where: short stacking energy: -99.950 Base-Backbone interact. energy: -0.178 local terms energy: -121.130414 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -34.279 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -13.783 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: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -310.645111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.645111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.876050 (E_RNA) where: Base-Base interactions energy: -198.073 where: short stacking energy: -101.376 Base-Backbone interact. energy: 1.139 local terms energy: -113.942120 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -16.212 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: 8 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -604.600103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.600103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.837666 (E_RNA) where: Base-Base interactions energy: -422.284 where: short stacking energy: -183.109 Base-Backbone interact. energy: -2.573 local terms energy: -179.981157 where: bonds (distance) C4'-P energy: -33.920 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -39.110 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -51.977 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: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -613.871497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.871497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.121525 (E_RNA) where: Base-Base interactions energy: -422.409 where: short stacking energy: -195.774 Base-Backbone interact. energy: -0.164 local terms energy: -191.548407 where: bonds (distance) C4'-P energy: -37.439 bonds (distance) P-C4' energy: -32.790 flat angles C4'-P-C4' energy: -40.866 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -53.921 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -613.698655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.698655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.755059 (E_RNA) where: Base-Base interactions energy: -433.072 where: short stacking energy: -190.764 Base-Backbone interact. energy: -0.756 local terms energy: -179.927160 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -37.294 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -53.103 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: 51 Temperature: 1.050000 Total energy: -596.377336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.377336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.517464 (E_RNA) where: Base-Base interactions energy: -414.611 where: short stacking energy: -181.766 Base-Backbone interact. energy: -0.406 local terms energy: -181.500246 where: bonds (distance) C4'-P energy: -33.559 bonds (distance) P-C4' energy: -35.672 flat angles C4'-P-C4' energy: -35.877 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -52.331 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -556.114153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.114153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.170174 (E_RNA) where: Base-Base interactions energy: -383.779 where: short stacking energy: -170.714 Base-Backbone interact. energy: 0.608 local terms energy: -172.999094 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -36.755 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -52.902 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -551.146128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.146128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.169953 (E_RNA) where: Base-Base interactions energy: -372.049 where: short stacking energy: -166.593 Base-Backbone interact. energy: -0.635 local terms energy: -178.485878 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -40.908 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -57.580 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: 7 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -491.598877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.598877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.624639 (E_RNA) where: Base-Base interactions energy: -341.183 where: short stacking energy: -152.502 Base-Backbone interact. energy: 0.432 local terms energy: -150.873795 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -38.861 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: 5 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -468.224996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.224996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.562816 (E_RNA) where: Base-Base interactions energy: -324.501 where: short stacking energy: -154.198 Base-Backbone interact. energy: -1.364 local terms energy: -142.697284 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -43.928 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: 10 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -322.808174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.808174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.898404 (E_RNA) where: Base-Base interactions energy: -199.375 where: short stacking energy: -110.094 Base-Backbone interact. energy: -0.606 local terms energy: -122.917415 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -25.181 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -299.329746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.329746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.443716 (E_RNA) where: Base-Base interactions energy: -185.865 where: short stacking energy: -94.730 Base-Backbone interact. energy: 1.971 local terms energy: -115.549844 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -17.884 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: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -628.826329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.826329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.855805 (E_RNA) where: Base-Base interactions energy: -433.557 where: short stacking energy: -188.799 Base-Backbone interact. energy: -0.030 local terms energy: -195.268474 where: bonds (distance) C4'-P energy: -37.118 bonds (distance) P-C4' energy: -36.300 flat angles C4'-P-C4' energy: -38.283 flat angles P-C4'-P energy: -32.842 tors. eta vs tors. theta energy: -50.725 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: 52 Temperature: 0.950000 Total energy: -585.604998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.604998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.815238 (E_RNA) where: Base-Base interactions energy: -408.031 where: short stacking energy: -179.456 Base-Backbone interact. energy: -0.393 local terms energy: -177.391429 where: bonds (distance) C4'-P energy: -31.072 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -41.309 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -51.921 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -605.636974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.636974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.939463 (E_RNA) where: Base-Base interactions energy: -423.128 where: short stacking energy: -191.039 Base-Backbone interact. energy: -0.156 local terms energy: -182.655859 where: bonds (distance) C4'-P energy: -33.643 bonds (distance) P-C4' energy: -37.851 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -49.948 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: 6 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -580.337543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.337543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.545237 (E_RNA) where: Base-Base interactions energy: -408.272 where: short stacking energy: -175.064 Base-Backbone interact. energy: -0.450 local terms energy: -171.823319 where: bonds (distance) C4'-P energy: -32.381 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -52.182 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -569.877726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.877726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.050426 (E_RNA) where: Base-Base interactions energy: -390.196 where: short stacking energy: -174.544 Base-Backbone interact. energy: 2.455 local terms energy: -182.309100 where: bonds (distance) C4'-P energy: -33.365 bonds (distance) P-C4' energy: -33.450 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -54.154 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -549.101759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.101759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.214467 (E_RNA) where: Base-Base interactions energy: -373.934 where: short stacking energy: -172.621 Base-Backbone interact. energy: -0.308 local terms energy: -174.972831 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -34.355 flat angles C4'-P-C4' energy: -39.216 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -490.109874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.109874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.574438 (E_RNA) where: Base-Base interactions energy: -332.435 where: short stacking energy: -151.670 Base-Backbone interact. energy: -0.167 local terms energy: -157.971940 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -42.809 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -397.721134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.721134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.052858 (E_RNA) where: Base-Base interactions energy: -275.955 where: short stacking energy: -113.828 Base-Backbone interact. energy: -0.501 local terms energy: -121.596880 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -27.279 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: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -334.284143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.284143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.341709 (E_RNA) where: Base-Base interactions energy: -196.838 where: short stacking energy: -109.460 Base-Backbone interact. energy: -0.315 local terms energy: -137.187954 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -27.409 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -323.465565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.465565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.563037 (E_RNA) where: Base-Base interactions energy: -195.419 where: short stacking energy: -100.454 Base-Backbone interact. energy: -0.261 local terms energy: -127.883025 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -26.289 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: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -622.992079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.992079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.155049 (E_RNA) where: Base-Base interactions energy: -439.911 where: short stacking energy: -197.549 Base-Backbone interact. energy: -0.049 local terms energy: -183.194861 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -36.406 flat angles C4'-P-C4' energy: -43.096 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -53.851 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -627.410249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.410249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.418429 (E_RNA) where: Base-Base interactions energy: -443.089 where: short stacking energy: -196.595 Base-Backbone interact. energy: -0.165 local terms energy: -184.163924 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -34.417 flat angles C4'-P-C4' energy: -36.282 flat angles P-C4'-P energy: -29.308 tors. eta vs tors. theta energy: -55.454 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -588.191072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.191072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.273215 (E_RNA) where: Base-Base interactions energy: -416.971 where: short stacking energy: -179.463 Base-Backbone interact. energy: -0.841 local terms energy: -170.461161 where: bonds (distance) C4'-P energy: -34.090 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -50.162 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: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -585.542389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.542389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.604468 (E_RNA) where: Base-Base interactions energy: -410.923 where: short stacking energy: -178.007 Base-Backbone interact. energy: -0.061 local terms energy: -174.620639 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -37.059 flat angles C4'-P-C4' energy: -36.486 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -579.547759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.547759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.547759 (E_RNA) where: Base-Base interactions energy: -404.906 where: short stacking energy: -184.374 Base-Backbone interact. energy: -0.857 local terms energy: -173.784741 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -40.308 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -54.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -559.265719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.265719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.426378 (E_RNA) where: Base-Base interactions energy: -390.838 where: short stacking energy: -176.399 Base-Backbone interact. energy: 1.872 local terms energy: -170.460336 where: bonds (distance) C4'-P energy: -32.220 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -52.943 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: 7 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -444.629201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.629201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.981744 (E_RNA) where: Base-Base interactions energy: -302.489 where: short stacking energy: -125.794 Base-Backbone interact. energy: -0.001 local terms energy: -142.491530 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -35.220 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: 53 Temperature: 1.250000 Total energy: -451.461705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.461705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.915976 (E_RNA) where: Base-Base interactions energy: -308.512 where: short stacking energy: -137.500 Base-Backbone interact. energy: -1.940 local terms energy: -141.464430 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -37.417 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: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -336.751371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.751371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.893242 (E_RNA) where: Base-Base interactions energy: -203.060 where: short stacking energy: -111.973 Base-Backbone interact. energy: -0.725 local terms energy: -133.108881 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -30.875 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -333.781745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.781745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.045831 (E_RNA) where: Base-Base interactions energy: -223.499 where: short stacking energy: -103.566 Base-Backbone interact. energy: 1.732 local terms energy: -112.278183 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -23.421 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: 1, replica: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -635.788746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.788746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.894766 (E_RNA) where: Base-Base interactions energy: -449.038 where: short stacking energy: -190.922 Base-Backbone interact. energy: 0.903 local terms energy: -187.759683 where: bonds (distance) C4'-P energy: -38.362 bonds (distance) P-C4' energy: -36.230 flat angles C4'-P-C4' energy: -35.830 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -51.732 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: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -615.785507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.785507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.865340 (E_RNA) where: Base-Base interactions energy: -433.125 where: short stacking energy: -196.002 Base-Backbone interact. energy: -0.414 local terms energy: -182.326890 where: bonds (distance) C4'-P energy: -35.262 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -55.041 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: 8 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -573.812308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.812308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.994230 (E_RNA) where: Base-Base interactions energy: -398.131 where: short stacking energy: -176.536 Base-Backbone interact. energy: -0.168 local terms energy: -175.694239 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -32.686 flat angles C4'-P-C4' energy: -37.029 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -51.396 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -587.654941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.654941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.769679 (E_RNA) where: Base-Base interactions energy: -412.219 where: short stacking energy: -190.155 Base-Backbone interact. energy: -0.245 local terms energy: -175.305439 where: bonds (distance) C4'-P energy: -29.913 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -37.039 flat angles P-C4'-P energy: -29.180 tors. eta vs tors. theta energy: -50.783 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: 3 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -569.273479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.273479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.645498 (E_RNA) where: Base-Base interactions energy: -395.300 where: short stacking energy: -178.140 Base-Backbone interact. energy: -0.080 local terms energy: -174.265424 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -40.330 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -55.715 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -542.066665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.066665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.499260 (E_RNA) where: Base-Base interactions energy: -372.277 where: short stacking energy: -170.604 Base-Backbone interact. energy: -0.291 local terms energy: -169.930922 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -40.270 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -50.715 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: 54 Temperature: 1.200000 Total energy: -464.030222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.030222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.211211 (E_RNA) where: Base-Base interactions energy: -312.686 where: short stacking energy: -146.329 Base-Backbone interact. energy: -1.773 local terms energy: -149.751584 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -38.245 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: 7 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -507.187493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.187493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.378565 (E_RNA) where: Base-Base interactions energy: -354.308 where: short stacking energy: -152.166 Base-Backbone interact. energy: -0.860 local terms energy: -152.210943 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -42.797 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -328.514445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.514445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.090871 (E_RNA) where: Base-Base interactions energy: -208.706 where: short stacking energy: -98.932 Base-Backbone interact. energy: -0.821 local terms energy: -119.563490 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -16.075 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -23.427 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -339.490983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.490983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.590612 (E_RNA) where: Base-Base interactions energy: -220.128 where: short stacking energy: -104.050 Base-Backbone interact. energy: -0.298 local terms energy: -119.163987 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -27.268 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -628.580613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.580613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.689897 (E_RNA) where: Base-Base interactions energy: -443.992 where: short stacking energy: -196.352 Base-Backbone interact. energy: 0.450 local terms energy: -185.147826 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -33.700 flat angles C4'-P-C4' energy: -38.852 flat angles P-C4'-P energy: -32.598 tors. eta vs tors. theta energy: -51.556 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: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -623.062248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.062248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.273688 (E_RNA) where: Base-Base interactions energy: -438.872 where: short stacking energy: -195.932 Base-Backbone interact. energy: 0.419 local terms energy: -184.820153 where: bonds (distance) C4'-P energy: -36.049 bonds (distance) P-C4' energy: -34.049 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -52.574 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: 8 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -587.966957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.966957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.066651 (E_RNA) where: Base-Base interactions energy: -410.025 where: short stacking energy: -190.510 Base-Backbone interact. energy: -0.002 local terms energy: -178.040045 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -35.595 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -56.202 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -590.321190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.321190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.493939 (E_RNA) where: Base-Base interactions energy: -411.062 where: short stacking energy: -192.583 Base-Backbone interact. energy: 0.045 local terms energy: -179.476144 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -32.001 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -57.449 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: 6 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -578.575601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.575601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.946389 (E_RNA) where: Base-Base interactions energy: -397.381 where: short stacking energy: -185.711 Base-Backbone interact. energy: -0.109 local terms energy: -181.456149 where: bonds (distance) C4'-P energy: -30.828 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -39.494 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -53.137 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: 2 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -562.668182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.668182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.698304 (E_RNA) where: Base-Base interactions energy: -397.468 where: short stacking energy: -171.425 Base-Backbone interact. energy: -0.004 local terms energy: -165.226647 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -37.111 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -55.311 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: 55 Temperature: 1.200000 Total energy: -448.628071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.628071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.007569 (E_RNA) where: Base-Base interactions energy: -290.027 where: short stacking energy: -134.598 Base-Backbone interact. energy: -0.266 local terms energy: -158.715044 where: bonds (distance) C4'-P energy: -33.426 bonds (distance) P-C4' energy: -37.090 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -33.362 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -519.314483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.314483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.016010 (E_RNA) where: Base-Base interactions energy: -375.024 where: short stacking energy: -149.587 Base-Backbone interact. energy: -0.086 local terms energy: -144.906175 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -47.443 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: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -324.875403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.875403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.047980 (E_RNA) where: Base-Base interactions energy: -202.693 where: short stacking energy: -110.482 Base-Backbone interact. energy: -1.021 local terms energy: -121.333290 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -19.354 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: 55 Temperature: 1.350000 Total energy: -325.859728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.859728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.088669 (E_RNA) where: Base-Base interactions energy: -214.919 where: short stacking energy: -91.064 Base-Backbone interact. energy: -0.556 local terms energy: -110.613399 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -16.798 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -633.699331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.699331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.781884 (E_RNA) where: Base-Base interactions energy: -439.816 where: short stacking energy: -187.338 Base-Backbone interact. energy: -1.362 local terms energy: -192.603911 where: bonds (distance) C4'-P energy: -33.321 bonds (distance) P-C4' energy: -32.867 flat angles C4'-P-C4' energy: -39.162 flat angles P-C4'-P energy: -32.679 tors. eta vs tors. theta energy: -54.575 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: 56 Temperature: 0.950000 Total energy: -617.912888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.912888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.034892 (E_RNA) where: Base-Base interactions energy: -424.933 where: short stacking energy: -187.933 Base-Backbone interact. energy: -0.567 local terms energy: -192.534863 where: bonds (distance) C4'-P energy: -35.943 bonds (distance) P-C4' energy: -35.983 flat angles C4'-P-C4' energy: -36.406 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: -54.043 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: 3 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -596.339471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.339471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.461289 (E_RNA) where: Base-Base interactions energy: -420.160 where: short stacking energy: -182.432 Base-Backbone interact. energy: -0.305 local terms energy: -175.996244 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -59.473 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: 8 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -568.268345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.268345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.300490 (E_RNA) where: Base-Base interactions energy: -392.962 where: short stacking energy: -182.348 Base-Backbone interact. energy: -0.648 local terms energy: -174.690474 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -36.015 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -55.215 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: 56 Temperature: 1.100000 Total energy: -568.496354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.496354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.713612 (E_RNA) where: Base-Base interactions energy: -395.841 where: short stacking energy: -171.426 Base-Backbone interact. energy: 0.053 local terms energy: -172.925697 where: bonds (distance) C4'-P energy: -31.410 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -37.888 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -48.559 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: 56 Temperature: 1.150000 Total energy: -549.532651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.532651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.577067 (E_RNA) where: Base-Base interactions energy: -385.120 where: short stacking energy: -176.117 Base-Backbone interact. energy: -1.154 local terms energy: -163.302999 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -531.968632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.968632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.210718 (E_RNA) where: Base-Base interactions energy: -370.966 where: short stacking energy: -158.422 Base-Backbone interact. energy: -0.399 local terms energy: -160.844928 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -36.726 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -53.064 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -451.837051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.837051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.184034 (E_RNA) where: Base-Base interactions energy: -303.352 where: short stacking energy: -138.639 Base-Backbone interact. energy: -0.772 local terms energy: -148.060954 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -32.379 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: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -301.481929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.481929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.626224 (E_RNA) where: Base-Base interactions energy: -191.410 where: short stacking energy: -94.130 Base-Backbone interact. energy: -0.965 local terms energy: -109.251337 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -13.939 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: 56 Temperature: 1.350000 Total energy: -321.070171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.070171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.417345 (E_RNA) where: Base-Base interactions energy: -205.903 where: short stacking energy: -113.845 Base-Backbone interact. energy: -0.096 local terms energy: -115.418515 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -20.196 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -633.168707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.168707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.408668 (E_RNA) where: Base-Base interactions energy: -456.980 where: short stacking energy: -199.301 Base-Backbone interact. energy: 0.020 local terms energy: -176.449159 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -41.650 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -54.659 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -620.967114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.967114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.027535 (E_RNA) where: Base-Base interactions energy: -429.444 where: short stacking energy: -192.464 Base-Backbone interact. energy: -0.427 local terms energy: -191.156325 where: bonds (distance) C4'-P energy: -33.280 bonds (distance) P-C4' energy: -34.821 flat angles C4'-P-C4' energy: -38.946 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -57.124 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: 57 Temperature: 1.000000 Total energy: -595.685361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.685361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.856181 (E_RNA) where: Base-Base interactions energy: -405.235 where: short stacking energy: -192.189 Base-Backbone interact. energy: -0.042 local terms energy: -190.579481 where: bonds (distance) C4'-P energy: -32.616 bonds (distance) P-C4' energy: -35.687 flat angles C4'-P-C4' energy: -37.423 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -58.732 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: 6 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -578.710755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.710755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.934932 (E_RNA) where: Base-Base interactions energy: -391.080 where: short stacking energy: -179.773 Base-Backbone interact. energy: -0.808 local terms energy: -187.047844 where: bonds (distance) C4'-P energy: -36.241 bonds (distance) P-C4' energy: -34.325 flat angles C4'-P-C4' energy: -40.420 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -50.027 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: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -548.053639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.053639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.361050 (E_RNA) where: Base-Base interactions energy: -388.247 where: short stacking energy: -170.491 Base-Backbone interact. energy: -0.018 local terms energy: -160.095580 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -35.728 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -51.900 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: 2 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -551.841753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.841753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.001502 (E_RNA) where: Base-Base interactions energy: -392.552 where: short stacking energy: -184.770 Base-Backbone interact. energy: -0.152 local terms energy: -159.297383 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -52.827 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: 7 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -518.071495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.071495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.118566 (E_RNA) where: Base-Base interactions energy: -354.431 where: short stacking energy: -165.116 Base-Backbone interact. energy: 1.185 local terms energy: -164.872758 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -36.153 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -50.668 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -391.530102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.530102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.835157 (E_RNA) where: Base-Base interactions energy: -260.550 where: short stacking energy: -106.485 Base-Backbone interact. energy: 0.435 local terms energy: -131.719932 where: bonds (distance) C4'-P energy: -31.977 bonds (distance) P-C4' energy: -39.066 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -21.387 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -338.235766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.235766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.659924 (E_RNA) where: Base-Base interactions energy: -215.002 where: short stacking energy: -100.202 Base-Backbone interact. energy: -0.628 local terms energy: -123.030759 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -33.949 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -16.042 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -319.959941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.959941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.117248 (E_RNA) where: Base-Base interactions energy: -195.466 where: short stacking energy: -83.713 Base-Backbone interact. energy: -0.310 local terms energy: -124.340943 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -33.981 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: -16.947 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: 58 Temperature: 0.900000 Total energy: -637.374142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.374142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.586479 (E_RNA) where: Base-Base interactions energy: -438.300 where: short stacking energy: -193.476 Base-Backbone interact. energy: -0.169 local terms energy: -199.117297 where: bonds (distance) C4'-P energy: -31.615 bonds (distance) P-C4' energy: -36.936 flat angles C4'-P-C4' energy: -42.246 flat angles P-C4'-P energy: -31.054 tors. eta vs tors. theta energy: -57.266 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -640.254710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.254710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.346087 (E_RNA) where: Base-Base interactions energy: -447.965 where: short stacking energy: -200.138 Base-Backbone interact. energy: -0.604 local terms energy: -191.777284 where: bonds (distance) C4'-P energy: -36.727 bonds (distance) P-C4' energy: -36.324 flat angles C4'-P-C4' energy: -39.815 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -56.125 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: 3, replica: 3 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -605.180238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.180238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.292630 (E_RNA) where: Base-Base interactions energy: -414.946 where: short stacking energy: -195.995 Base-Backbone interact. energy: -0.006 local terms energy: -190.340576 where: bonds (distance) C4'-P energy: -33.023 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -36.346 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -62.472 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: 6 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -596.069287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.069287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.192840 (E_RNA) where: Base-Base interactions energy: -414.040 where: short stacking energy: -183.918 Base-Backbone interact. energy: 0.561 local terms energy: -182.714107 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -33.157 flat angles C4'-P-C4' energy: -35.559 flat angles P-C4'-P energy: -30.970 tors. eta vs tors. theta energy: -53.254 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -545.978860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.978860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.135262 (E_RNA) where: Base-Base interactions energy: -377.487 where: short stacking energy: -174.678 Base-Backbone interact. energy: -0.199 local terms energy: -168.449387 where: bonds (distance) C4'-P energy: -31.528 bonds (distance) P-C4' energy: -34.074 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -52.719 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: 2 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -536.025994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.025994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.225336 (E_RNA) where: Base-Base interactions energy: -379.300 where: short stacking energy: -163.066 Base-Backbone interact. energy: -0.765 local terms energy: -156.160405 where: bonds (distance) C4'-P energy: -32.723 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -45.962 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: 58 Temperature: 1.200000 Total energy: -530.827346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.827346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.411969 (E_RNA) where: Base-Base interactions energy: -366.764 where: short stacking energy: -155.658 Base-Backbone interact. energy: -0.879 local terms energy: -163.769788 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -51.414 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -396.315455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.315455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.415050 (E_RNA) where: Base-Base interactions energy: -263.993 where: short stacking energy: -117.581 Base-Backbone interact. energy: -1.183 local terms energy: -131.238769 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -21.602 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: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -357.210219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.210219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.575797 (E_RNA) where: Base-Base interactions energy: -219.401 where: short stacking energy: -108.294 Base-Backbone interact. energy: -0.430 local terms energy: -137.744479 where: bonds (distance) C4'-P energy: -31.794 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -30.802 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: 10, replica: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -308.726671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.726671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.830082 (E_RNA) where: Base-Base interactions energy: -191.545 where: short stacking energy: -83.145 Base-Backbone interact. energy: -1.898 local terms energy: -115.387524 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -14.559 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: 1, replica: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -639.015478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.015478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.233668 (E_RNA) where: Base-Base interactions energy: -449.897 where: short stacking energy: -203.217 Base-Backbone interact. energy: -0.005 local terms energy: -189.331508 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -32.951 flat angles C4'-P-C4' energy: -37.694 flat angles P-C4'-P energy: -31.456 tors. eta vs tors. theta energy: -55.266 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: 1 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -625.833869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.833869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.058745 (E_RNA) where: Base-Base interactions energy: -442.411 where: short stacking energy: -195.355 Base-Backbone interact. energy: -0.903 local terms energy: -182.744976 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -36.422 flat angles C4'-P-C4' energy: -38.135 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -56.898 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -591.427959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.427959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.673753 (E_RNA) where: Base-Base interactions energy: -404.024 where: short stacking energy: -187.155 Base-Backbone interact. energy: -0.879 local terms energy: -186.770938 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -41.847 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -58.320 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: 6 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -592.670112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.670112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.670112 (E_RNA) where: Base-Base interactions energy: -413.155 where: short stacking energy: -171.374 Base-Backbone interact. energy: -0.874 local terms energy: -178.641781 where: bonds (distance) C4'-P energy: -31.483 bonds (distance) P-C4' energy: -33.895 flat angles C4'-P-C4' energy: -37.795 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -51.738 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: 5, replica: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -555.466016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.466016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.663118 (E_RNA) where: Base-Base interactions energy: -393.480 where: short stacking energy: -168.343 Base-Backbone interact. energy: -0.456 local terms energy: -161.726758 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -37.516 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -47.681 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -526.289734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.289734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.442417 (E_RNA) where: Base-Base interactions energy: -369.764 where: short stacking energy: -165.000 Base-Backbone interact. energy: -1.313 local terms energy: -155.364649 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -32.554 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -41.600 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: 59 Temperature: 1.200000 Total energy: -541.716407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.716407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.826476 (E_RNA) where: Base-Base interactions energy: -382.145 where: short stacking energy: -174.867 Base-Backbone interact. energy: -1.141 local terms energy: -158.540823 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -51.596 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -377.303596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.303596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.381843 (E_RNA) where: Base-Base interactions energy: -241.292 where: short stacking energy: -108.900 Base-Backbone interact. energy: -0.569 local terms energy: -135.521351 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -40.212 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -21.283 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -325.797212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.797212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.099634 (E_RNA) where: Base-Base interactions energy: -198.771 where: short stacking energy: -95.656 Base-Backbone interact. energy: 0.840 local terms energy: -128.169053 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -33.114 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -23.160 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -312.920148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.920148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.437916 (E_RNA) where: Base-Base interactions energy: -184.781 where: short stacking energy: -89.292 Base-Backbone interact. energy: -1.460 local terms energy: -127.197413 where: bonds (distance) C4'-P energy: -29.976 bonds (distance) P-C4' energy: -35.754 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -11.617 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -634.830080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.830080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.978913 (E_RNA) where: Base-Base interactions energy: -444.393 where: short stacking energy: -202.764 Base-Backbone interact. energy: -0.370 local terms energy: -190.216069 where: bonds (distance) C4'-P energy: -34.861 bonds (distance) P-C4' energy: -35.873 flat angles C4'-P-C4' energy: -36.971 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -54.543 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: 4 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -629.035498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.035498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.198842 (E_RNA) where: Base-Base interactions energy: -438.670 where: short stacking energy: -196.199 Base-Backbone interact. energy: -0.515 local terms energy: -190.014267 where: bonds (distance) C4'-P energy: -31.495 bonds (distance) P-C4' energy: -35.105 flat angles C4'-P-C4' energy: -38.822 flat angles P-C4'-P energy: -30.955 tors. eta vs tors. theta energy: -53.638 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -591.072174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.072174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.578863 (E_RNA) where: Base-Base interactions energy: -413.663 where: short stacking energy: -188.180 Base-Backbone interact. energy: 0.969 local terms energy: -178.884874 where: bonds (distance) C4'-P energy: -35.241 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -56.635 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: 6 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -595.244266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.244266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.342789 (E_RNA) where: Base-Base interactions energy: -419.055 where: short stacking energy: -186.482 Base-Backbone interact. energy: -0.329 local terms energy: -175.959185 where: bonds (distance) C4'-P energy: -32.522 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -35.631 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -52.110 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: 60 Temperature: 1.100000 Total energy: -539.892957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.892957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.257901 (E_RNA) where: Base-Base interactions energy: -375.976 where: short stacking energy: -174.830 Base-Backbone interact. energy: -0.157 local terms energy: -164.124473 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -48.126 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: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -550.328691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.328691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.441344 (E_RNA) where: Base-Base interactions energy: -377.954 where: short stacking energy: -166.389 Base-Backbone interact. energy: -0.577 local terms energy: -171.910992 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -33.702 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -51.753 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -566.491837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.491837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.572189 (E_RNA) where: Base-Base interactions energy: -391.889 where: short stacking energy: -183.311 Base-Backbone interact. energy: -0.002 local terms energy: -174.680783 where: bonds (distance) C4'-P energy: -32.833 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -36.961 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -56.517 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: 5 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -390.794645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.794645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.365896 (E_RNA) where: Base-Base interactions energy: -260.917 where: short stacking energy: -120.780 Base-Backbone interact. energy: -0.472 local terms energy: -129.977796 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -24.013 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: 9, replica: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -325.578715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.578715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.731760 (E_RNA) where: Base-Base interactions energy: -203.892 where: short stacking energy: -99.584 Base-Backbone interact. energy: -0.488 local terms energy: -121.351959 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -17.722 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: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -328.638954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.638954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.853877 (E_RNA) where: Base-Base interactions energy: -202.911 where: short stacking energy: -115.415 Base-Backbone interact. energy: -0.471 local terms energy: -125.471677 where: bonds (distance) C4'-P energy: -32.153 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -27.512 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -630.471529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.471529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.509627 (E_RNA) where: Base-Base interactions energy: -441.805 where: short stacking energy: -193.846 Base-Backbone interact. energy: -0.009 local terms energy: -188.696209 where: bonds (distance) C4'-P energy: -33.005 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -40.053 flat angles P-C4'-P energy: -30.620 tors. eta vs tors. theta energy: -54.249 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -621.280076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.280076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.334176 (E_RNA) where: Base-Base interactions energy: -435.802 where: short stacking energy: -191.448 Base-Backbone interact. energy: -0.442 local terms energy: -185.089692 where: bonds (distance) C4'-P energy: -33.945 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -37.610 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -56.451 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: 61 Temperature: 1.000000 Total energy: -592.920151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.920151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.950654 (E_RNA) where: Base-Base interactions energy: -407.648 where: short stacking energy: -191.618 Base-Backbone interact. energy: -0.041 local terms energy: -185.261436 where: bonds (distance) C4'-P energy: -33.018 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -41.491 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -58.223 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: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -600.211185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.211185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.236985 (E_RNA) where: Base-Base interactions energy: -429.590 where: short stacking energy: -192.502 Base-Backbone interact. energy: -0.041 local terms energy: -170.605435 where: bonds (distance) C4'-P energy: -35.033 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -35.917 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -51.074 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: 61 Temperature: 1.100000 Total energy: -542.898469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.898469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.979858 (E_RNA) where: Base-Base interactions energy: -365.744 where: short stacking energy: -178.324 Base-Backbone interact. energy: -0.032 local terms energy: -177.203585 where: bonds (distance) C4'-P energy: -31.088 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -36.126 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -55.350 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -560.441738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.441738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.568570 (E_RNA) where: Base-Base interactions energy: -391.927 where: short stacking energy: -166.255 Base-Backbone interact. energy: -0.422 local terms energy: -168.220059 where: bonds (distance) C4'-P energy: -37.030 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -51.606 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: 61 Temperature: 1.200000 Total energy: -546.797485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.797485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.987914 (E_RNA) where: Base-Base interactions energy: -382.890 where: short stacking energy: -173.750 Base-Backbone interact. energy: -0.002 local terms energy: -164.095541 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -37.807 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -53.876 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: 5 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -369.254141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.254141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.537374 (E_RNA) where: Base-Base interactions energy: -241.397 where: short stacking energy: -109.577 Base-Backbone interact. energy: -0.810 local terms energy: -127.330059 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -34.952 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -22.291 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -322.582751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.582751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.678600 (E_RNA) where: Base-Base interactions energy: -201.811 where: short stacking energy: -97.408 Base-Backbone interact. energy: 1.363 local terms energy: -122.230090 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -22.681 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -24.115 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: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -331.000795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.000795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.033648 (E_RNA) where: Base-Base interactions energy: -199.917 where: short stacking energy: -108.699 Base-Backbone interact. energy: -0.500 local terms energy: -130.616502 where: bonds (distance) C4'-P energy: -36.029 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -21.971 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: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -638.896212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.896212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.899622 (E_RNA) where: Base-Base interactions energy: -451.929 where: short stacking energy: -199.961 Base-Backbone interact. energy: 0.052 local terms energy: -187.023044 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -37.162 flat angles C4'-P-C4' energy: -40.956 flat angles P-C4'-P energy: -29.199 tors. eta vs tors. theta energy: -55.482 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -602.852447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.852447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.944824 (E_RNA) where: Base-Base interactions energy: -425.207 where: short stacking energy: -190.857 Base-Backbone interact. energy: 2.858 local terms energy: -180.596092 where: bonds (distance) C4'-P energy: -35.466 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -37.664 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -54.041 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: 62 Temperature: 1.000000 Total energy: -596.012906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.012906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.135303 (E_RNA) where: Base-Base interactions energy: -412.969 where: short stacking energy: -187.507 Base-Backbone interact. energy: -0.601 local terms energy: -182.565765 where: bonds (distance) C4'-P energy: -34.452 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -37.850 flat angles P-C4'-P energy: -29.819 tors. eta vs tors. theta energy: -51.872 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -579.489997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.489997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.507101 (E_RNA) where: Base-Base interactions energy: -411.608 where: short stacking energy: -181.154 Base-Backbone interact. energy: -0.578 local terms energy: -167.321358 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -52.730 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: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -569.376976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.376976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.660189 (E_RNA) where: Base-Base interactions energy: -408.838 where: short stacking energy: -156.268 Base-Backbone interact. energy: -1.073 local terms energy: -159.748608 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -37.909 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -46.297 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: 7 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -550.499742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.499742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.560512 (E_RNA) where: Base-Base interactions energy: -398.394 where: short stacking energy: -179.025 Base-Backbone interact. energy: -0.317 local terms energy: -151.849352 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -47.300 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -552.439961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.439961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.439961 (E_RNA) where: Base-Base interactions energy: -384.770 where: short stacking energy: -174.985 Base-Backbone interact. energy: -0.187 local terms energy: -167.482663 where: bonds (distance) C4'-P energy: -31.187 bonds (distance) P-C4' energy: -33.517 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -52.193 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: 8, replica: 5 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -386.037713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.037713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.316943 (E_RNA) where: Base-Base interactions energy: -249.942 where: short stacking energy: -120.308 Base-Backbone interact. energy: -0.542 local terms energy: -135.833334 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -32.913 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -29.514 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: 9, replica: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -315.074733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.074733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.276367 (E_RNA) where: Base-Base interactions energy: -195.709 where: short stacking energy: -96.329 Base-Backbone interact. energy: -0.817 local terms energy: -118.749783 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -15.900 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: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -311.664247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.664247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.922683 (E_RNA) where: Base-Base interactions energy: -189.697 where: short stacking energy: -104.818 Base-Backbone interact. energy: -0.471 local terms energy: -121.754124 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -24.858 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -630.807484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.807484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.904338 (E_RNA) where: Base-Base interactions energy: -439.881 where: short stacking energy: -183.491 Base-Backbone interact. energy: -0.027 local terms energy: -190.996386 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -37.434 flat angles C4'-P-C4' energy: -37.797 flat angles P-C4'-P energy: -33.407 tors. eta vs tors. theta energy: -54.664 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -615.779859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.779859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.872878 (E_RNA) where: Base-Base interactions energy: -436.154 where: short stacking energy: -194.371 Base-Backbone interact. energy: -1.580 local terms energy: -178.139106 where: bonds (distance) C4'-P energy: -31.928 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -36.603 flat angles P-C4'-P energy: -28.631 tors. eta vs tors. theta energy: -56.613 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -589.129227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.129227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.231048 (E_RNA) where: Base-Base interactions energy: -408.186 where: short stacking energy: -183.828 Base-Backbone interact. energy: -1.519 local terms energy: -179.525965 where: bonds (distance) C4'-P energy: -33.024 bonds (distance) P-C4' energy: -36.747 flat angles C4'-P-C4' energy: -35.474 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -52.136 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: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -569.813058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.813058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.861934 (E_RNA) where: Base-Base interactions energy: -388.882 where: short stacking energy: -165.670 Base-Backbone interact. energy: -1.012 local terms energy: -179.967210 where: bonds (distance) C4'-P energy: -34.533 bonds (distance) P-C4' energy: -35.891 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -567.353117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.353117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.397635 (E_RNA) where: Base-Base interactions energy: -398.896 where: short stacking energy: -188.461 Base-Backbone interact. energy: -1.012 local terms energy: -167.490045 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -36.264 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -55.501 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: 63 Temperature: 1.150000 Total energy: -554.927414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.927414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.366575 (E_RNA) where: Base-Base interactions energy: -390.507 where: short stacking energy: -177.788 Base-Backbone interact. energy: -0.508 local terms energy: -164.350831 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -35.908 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -560.477813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.477813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.487694 (E_RNA) where: Base-Base interactions energy: -402.891 where: short stacking energy: -176.989 Base-Backbone interact. energy: -0.609 local terms energy: -156.987792 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -56.321 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: 5 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -378.396830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.396830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.396830 (E_RNA) where: Base-Base interactions energy: -254.640 where: short stacking energy: -118.859 Base-Backbone interact. energy: -0.239 local terms energy: -123.517691 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -22.173 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -334.510948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.510948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.708574 (E_RNA) where: Base-Base interactions energy: -211.698 where: short stacking energy: -109.958 Base-Backbone interact. energy: -0.777 local terms energy: -122.233015 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -24.132 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: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -309.263539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.263539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.420311 (E_RNA) where: Base-Base interactions energy: -196.942 where: short stacking energy: -95.646 Base-Backbone interact. energy: -0.527 local terms energy: -111.951867 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -16.816 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: 64 Temperature: 0.900000 Total energy: -620.357426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.357426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.424373 (E_RNA) where: Base-Base interactions energy: -429.767 where: short stacking energy: -195.626 Base-Backbone interact. energy: -0.452 local terms energy: -190.204782 where: bonds (distance) C4'-P energy: -33.953 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -39.450 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -58.776 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -615.918908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.918908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.027659 (E_RNA) where: Base-Base interactions energy: -430.535 where: short stacking energy: -190.373 Base-Backbone interact. energy: -0.253 local terms energy: -185.239922 where: bonds (distance) C4'-P energy: -32.919 bonds (distance) P-C4' energy: -34.406 flat angles C4'-P-C4' energy: -36.381 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -55.154 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -596.199038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.199038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.282706 (E_RNA) where: Base-Base interactions energy: -421.549 where: short stacking energy: -187.535 Base-Backbone interact. energy: 0.895 local terms energy: -175.628165 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -36.473 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -51.619 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -572.902763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.902763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.037376 (E_RNA) where: Base-Base interactions energy: -396.677 where: short stacking energy: -176.285 Base-Backbone interact. energy: -0.012 local terms energy: -176.348207 where: bonds (distance) C4'-P energy: -34.053 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -51.394 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: 7 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -557.981153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.981153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.016654 (E_RNA) where: Base-Base interactions energy: -367.201 where: short stacking energy: -169.041 Base-Backbone interact. energy: -1.274 local terms energy: -189.542198 where: bonds (distance) C4'-P energy: -36.852 bonds (distance) P-C4' energy: -34.038 flat angles C4'-P-C4' energy: -38.673 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -53.962 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -578.021531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.021531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.327512 (E_RNA) where: Base-Base interactions energy: -404.366 where: short stacking energy: -187.877 Base-Backbone interact. energy: -0.161 local terms energy: -173.799718 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -37.052 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -58.604 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -545.519823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.519823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.720187 (E_RNA) where: Base-Base interactions energy: -372.269 where: short stacking energy: -166.018 Base-Backbone interact. energy: -0.131 local terms energy: -173.319594 where: bonds (distance) C4'-P energy: -30.857 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -28.738 tors. eta vs tors. theta energy: -55.747 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: 64 Temperature: 1.250000 Total energy: -391.440329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.440329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.793542 (E_RNA) where: Base-Base interactions energy: -263.542 where: short stacking energy: -121.310 Base-Backbone interact. energy: 0.589 local terms energy: -128.840265 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -34.960 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -22.319 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: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -341.636724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.636724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.259482 (E_RNA) where: Base-Base interactions energy: -218.589 where: short stacking energy: -121.583 Base-Backbone interact. energy: 2.155 local terms energy: -127.825240 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -28.883 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -316.283424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.283424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.687133 (E_RNA) where: Base-Base interactions energy: -188.249 where: short stacking energy: -93.696 Base-Backbone interact. energy: -0.248 local terms energy: -128.189609 where: bonds (distance) C4'-P energy: -34.247 bonds (distance) P-C4' energy: -35.747 flat angles C4'-P-C4' energy: -20.137 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -13.670 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -615.855857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.855857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.905775 (E_RNA) where: Base-Base interactions energy: -428.128 where: short stacking energy: -186.192 Base-Backbone interact. energy: -0.424 local terms energy: -187.354662 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -33.720 flat angles C4'-P-C4' energy: -38.608 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -53.526 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -626.742912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.742912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.742912 (E_RNA) where: Base-Base interactions energy: -439.041 where: short stacking energy: -200.568 Base-Backbone interact. energy: -0.280 local terms energy: -187.421806 where: bonds (distance) C4'-P energy: -32.578 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -35.967 flat angles P-C4'-P energy: -32.642 tors. eta vs tors. theta energy: -53.968 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -601.141756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.141756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.200660 (E_RNA) where: Base-Base interactions energy: -428.792 where: short stacking energy: -181.396 Base-Backbone interact. energy: -0.147 local terms energy: -172.261128 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -36.788 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -51.626 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: 65 Temperature: 1.050000 Total energy: -572.210231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.210231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.546053 (E_RNA) where: Base-Base interactions energy: -392.483 where: short stacking energy: -179.597 Base-Backbone interact. energy: -0.029 local terms energy: -180.034373 where: bonds (distance) C4'-P energy: -32.763 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -36.838 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -54.265 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: 65 Temperature: 1.100000 Total energy: -557.417280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.417280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.666595 (E_RNA) where: Base-Base interactions energy: -394.111 where: short stacking energy: -171.994 Base-Backbone interact. energy: -0.621 local terms energy: -162.934275 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -50.644 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: 6, replica: 3 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -547.149814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.149814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.848430 (E_RNA) where: Base-Base interactions energy: -379.200 where: short stacking energy: -171.625 Base-Backbone interact. energy: -1.405 local terms energy: -167.243611 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -35.697 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -58.146 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -541.671272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.671272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.707923 (E_RNA) where: Base-Base interactions energy: -377.147 where: short stacking energy: -171.186 Base-Backbone interact. energy: 0.674 local terms energy: -165.234214 where: bonds (distance) C4'-P energy: -33.722 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -53.061 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -388.332004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.332004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.437552 (E_RNA) where: Base-Base interactions energy: -258.434 where: short stacking energy: -122.135 Base-Backbone interact. energy: -0.001 local terms energy: -130.002754 where: bonds (distance) C4'-P energy: -30.667 bonds (distance) P-C4' energy: -34.502 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -24.241 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: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -320.089732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.089732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.586053 (E_RNA) where: Base-Base interactions energy: -198.802 where: short stacking energy: -111.348 Base-Backbone interact. energy: -0.389 local terms energy: -121.395866 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -24.500 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -330.366718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.366718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.990247 (E_RNA) where: Base-Base interactions energy: -222.348 where: short stacking energy: -97.771 Base-Backbone interact. energy: -0.926 local terms energy: -107.715692 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -19.288 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -626.135584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.135584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.221518 (E_RNA) where: Base-Base interactions energy: -437.422 where: short stacking energy: -186.335 Base-Backbone interact. energy: -0.889 local terms energy: -187.909778 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -37.405 flat angles C4'-P-C4' energy: -37.168 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -54.887 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: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -624.613291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.613291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.951997 (E_RNA) where: Base-Base interactions energy: -432.329 where: short stacking energy: -185.958 Base-Backbone interact. energy: -0.406 local terms energy: -192.217006 where: bonds (distance) C4'-P energy: -38.536 bonds (distance) P-C4' energy: -34.906 flat angles C4'-P-C4' energy: -37.687 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -54.477 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -604.000762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.000762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.045063 (E_RNA) where: Base-Base interactions energy: -428.254 where: short stacking energy: -193.418 Base-Backbone interact. energy: -0.591 local terms energy: -175.199749 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -34.453 flat angles C4'-P-C4' energy: -40.228 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -542.110230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.110230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.259510 (E_RNA) where: Base-Base interactions energy: -377.834 where: short stacking energy: -155.819 Base-Backbone interact. energy: -0.987 local terms energy: -163.438745 where: bonds (distance) C4'-P energy: -32.990 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -37.270 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -42.472 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: 7 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -548.185922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.185922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.666070 (E_RNA) where: Base-Base interactions energy: -377.566 where: short stacking energy: -174.553 Base-Backbone interact. energy: -0.660 local terms energy: -170.439956 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -35.175 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -46.408 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: 6, replica: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -564.304425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.304425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.405521 (E_RNA) where: Base-Base interactions energy: -395.376 where: short stacking energy: -180.045 Base-Backbone interact. energy: -0.672 local terms energy: -168.356957 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -51.908 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -562.074956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.074956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.353365 (E_RNA) where: Base-Base interactions energy: -389.819 where: short stacking energy: -185.236 Base-Backbone interact. energy: -1.128 local terms energy: -171.406455 where: bonds (distance) C4'-P energy: -29.665 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -54.371 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -390.352031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.352031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.756067 (E_RNA) where: Base-Base interactions energy: -257.576 where: short stacking energy: -114.598 Base-Backbone interact. energy: -1.107 local terms energy: -132.072848 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -21.972 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: 9 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -305.137091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.137091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.215181 (E_RNA) where: Base-Base interactions energy: -187.077 where: short stacking energy: -93.706 Base-Backbone interact. energy: 0.422 local terms energy: -118.560139 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -19.967 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: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -329.600121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.600121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.095619 (E_RNA) where: Base-Base interactions energy: -214.032 where: short stacking energy: -100.105 Base-Backbone interact. energy: -1.292 local terms energy: -114.771526 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -16.043 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -638.442922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.442922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.456730 (E_RNA) where: Base-Base interactions energy: -446.503 where: short stacking energy: -197.009 Base-Backbone interact. energy: -0.429 local terms energy: -191.525081 where: bonds (distance) C4'-P energy: -35.998 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -38.694 flat angles P-C4'-P energy: -31.282 tors. eta vs tors. theta energy: -53.595 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: 67 Temperature: 0.950000 Total energy: -622.000531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.000531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.291226 (E_RNA) where: Base-Base interactions energy: -428.173 where: short stacking energy: -199.395 Base-Backbone interact. energy: -0.002 local terms energy: -194.115803 where: bonds (distance) C4'-P energy: -37.087 bonds (distance) P-C4' energy: -36.298 flat angles C4'-P-C4' energy: -37.460 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -56.021 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: 3, replica: 1 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -607.968974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.968974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.001927 (E_RNA) where: Base-Base interactions energy: -425.314 where: short stacking energy: -192.113 Base-Backbone interact. energy: -0.147 local terms energy: -182.540098 where: bonds (distance) C4'-P energy: -32.683 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -35.487 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -54.663 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -552.290707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.290707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.575114 (E_RNA) where: Base-Base interactions energy: -384.190 where: short stacking energy: -162.802 Base-Backbone interact. energy: -0.529 local terms energy: -167.856349 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -32.447 flat angles C4'-P-C4' energy: -36.062 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -45.000 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -554.025743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.025743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.103529 (E_RNA) where: Base-Base interactions energy: -385.002 where: short stacking energy: -175.526 Base-Backbone interact. energy: -0.783 local terms energy: -168.318326 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -564.512799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.512799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.722116 (E_RNA) where: Base-Base interactions energy: -394.136 where: short stacking energy: -167.768 Base-Backbone interact. energy: -0.085 local terms energy: -170.501081 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -35.734 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -54.267 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: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -559.012596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.012596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.105005 (E_RNA) where: Base-Base interactions energy: -383.483 where: short stacking energy: -172.942 Base-Backbone interact. energy: -0.484 local terms energy: -175.138188 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -37.699 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -58.289 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: 5 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -400.737279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.737279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.887430 (E_RNA) where: Base-Base interactions energy: -262.865 where: short stacking energy: -123.352 Base-Backbone interact. energy: -0.265 local terms energy: -137.757738 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -27.846 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: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -310.387361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.387361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.587866 (E_RNA) where: Base-Base interactions energy: -184.976 where: short stacking energy: -96.840 Base-Backbone interact. energy: -1.761 local terms energy: -123.850448 where: bonds (distance) C4'-P energy: -30.842 bonds (distance) P-C4' energy: -33.669 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -18.810 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: 10, replica: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -346.051838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.051838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.426928 (E_RNA) where: Base-Base interactions energy: -216.083 where: short stacking energy: -100.165 Base-Backbone interact. energy: -0.076 local terms energy: -130.267622 where: bonds (distance) C4'-P energy: -32.112 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -24.132 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: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -626.120100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.120100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.120100 (E_RNA) where: Base-Base interactions energy: -437.847 where: short stacking energy: -191.715 Base-Backbone interact. energy: -0.965 local terms energy: -187.307417 where: bonds (distance) C4'-P energy: -35.016 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -56.099 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -617.869338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.869338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.892093 (E_RNA) where: Base-Base interactions energy: -435.974 where: short stacking energy: -197.748 Base-Backbone interact. energy: -0.037 local terms energy: -181.881266 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -40.484 flat angles P-C4'-P energy: -30.653 tors. eta vs tors. theta energy: -55.793 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: 8 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -541.680491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.680491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.994649 (E_RNA) where: Base-Base interactions energy: -378.771 where: short stacking energy: -169.155 Base-Backbone interact. energy: -0.519 local terms energy: -162.703907 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -596.514687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.514687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.824219 (E_RNA) where: Base-Base interactions energy: -436.374 where: short stacking energy: -192.543 Base-Backbone interact. energy: -0.650 local terms energy: -159.799877 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -55.359 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: 2 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -583.655395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.655395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.063656 (E_RNA) where: Base-Base interactions energy: -403.207 where: short stacking energy: -178.856 Base-Backbone interact. energy: -1.035 local terms energy: -179.821340 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -58.239 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -542.001438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.001438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.849852 (E_RNA) where: Base-Base interactions energy: -368.386 where: short stacking energy: -174.682 Base-Backbone interact. energy: -0.837 local terms energy: -173.626754 where: bonds (distance) C4'-P energy: -32.973 bonds (distance) P-C4' energy: -32.459 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -551.881766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.881766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.075537 (E_RNA) where: Base-Base interactions energy: -394.443 where: short stacking energy: -175.078 Base-Backbone interact. energy: 0.063 local terms energy: -157.695334 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -51.741 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -397.933321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.933321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.212690 (E_RNA) where: Base-Base interactions energy: -271.333 where: short stacking energy: -130.308 Base-Backbone interact. energy: -1.864 local terms energy: -125.016417 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -33.564 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: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -358.711830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.711830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.932821 (E_RNA) where: Base-Base interactions energy: -213.089 where: short stacking energy: -100.312 Base-Backbone interact. energy: -1.868 local terms energy: -143.976215 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -35.331 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -29.523 tors. eta vs tors. theta energy: -24.794 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -308.472862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.472862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.760724 (E_RNA) where: Base-Base interactions energy: -199.732 where: short stacking energy: -98.897 Base-Backbone interact. energy: -0.696 local terms energy: -108.332826 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -33.552 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -12.275 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -626.837169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.837169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.062611 (E_RNA) where: Base-Base interactions energy: -439.496 where: short stacking energy: -188.782 Base-Backbone interact. energy: -0.059 local terms energy: -187.507290 where: bonds (distance) C4'-P energy: -32.865 bonds (distance) P-C4' energy: -34.121 flat angles C4'-P-C4' energy: -37.120 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -55.496 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: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -619.855964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.855964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.029061 (E_RNA) where: Base-Base interactions energy: -434.286 where: short stacking energy: -191.464 Base-Backbone interact. energy: -0.010 local terms energy: -185.733128 where: bonds (distance) C4'-P energy: -32.066 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -39.158 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -53.660 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -566.044137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.044137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.181436 (E_RNA) where: Base-Base interactions energy: -384.799 where: short stacking energy: -176.997 Base-Backbone interact. energy: -0.458 local terms energy: -180.924898 where: bonds (distance) C4'-P energy: -34.229 bonds (distance) P-C4' energy: -34.335 flat angles C4'-P-C4' energy: -37.822 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -50.540 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: 69 Temperature: 1.050000 Total energy: -587.666096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.666096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.174983 (E_RNA) where: Base-Base interactions energy: -413.443 where: short stacking energy: -189.472 Base-Backbone interact. energy: -0.003 local terms energy: -174.728661 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -37.470 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -58.025 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: 5, replica: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -589.082873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.082873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.092927 (E_RNA) where: Base-Base interactions energy: -412.473 where: short stacking energy: -178.371 Base-Backbone interact. energy: -0.364 local terms energy: -176.255072 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -35.397 flat angles C4'-P-C4' energy: -38.326 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -563.213577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.213577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.363389 (E_RNA) where: Base-Base interactions energy: -402.955 where: short stacking energy: -180.832 Base-Backbone interact. energy: -0.434 local terms energy: -159.974355 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -48.460 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: 69 Temperature: 1.200000 Total energy: -482.885552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.885552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.541071 (E_RNA) where: Base-Base interactions energy: -331.372 where: short stacking energy: -151.330 Base-Backbone interact. energy: -0.206 local terms energy: -151.963871 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -43.038 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -400.915472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.915472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.385440 (E_RNA) where: Base-Base interactions energy: -265.024 where: short stacking energy: -119.442 Base-Backbone interact. energy: -2.647 local terms energy: -133.714840 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -35.725 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -19.824 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: 69 Temperature: 1.300000 Total energy: -344.448864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.448864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.605166 (E_RNA) where: Base-Base interactions energy: -216.253 where: short stacking energy: -116.404 Base-Backbone interact. energy: 1.046 local terms energy: -129.397566 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -35.375 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -22.201 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: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -314.077268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.077268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.388695 (E_RNA) where: Base-Base interactions energy: -188.022 where: short stacking energy: -95.516 Base-Backbone interact. energy: -0.241 local terms energy: -126.125539 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -35.718 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -21.473 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -622.425719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.425719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.464828 (E_RNA) where: Base-Base interactions energy: -429.791 where: short stacking energy: -189.506 Base-Backbone interact. energy: -0.209 local terms energy: -192.464447 where: bonds (distance) C4'-P energy: -33.539 bonds (distance) P-C4' energy: -36.520 flat angles C4'-P-C4' energy: -38.005 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -53.991 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -628.667964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.667964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.736744 (E_RNA) where: Base-Base interactions energy: -444.297 where: short stacking energy: -197.306 Base-Backbone interact. energy: -0.856 local terms energy: -183.583436 where: bonds (distance) C4'-P energy: -34.104 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -39.312 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -57.073 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: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -593.797811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.797811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.936140 (E_RNA) where: Base-Base interactions energy: -417.098 where: short stacking energy: -193.340 Base-Backbone interact. energy: -0.108 local terms energy: -176.730967 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -39.500 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -56.235 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: 8 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -547.956777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.956777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.134950 (E_RNA) where: Base-Base interactions energy: -385.016 where: short stacking energy: -164.251 Base-Backbone interact. energy: -0.111 local terms energy: -163.007653 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -32.506 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -41.357 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: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -592.150237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.150237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.150237 (E_RNA) where: Base-Base interactions energy: -414.189 where: short stacking energy: -175.335 Base-Backbone interact. energy: -0.504 local terms energy: -177.456673 where: bonds (distance) C4'-P energy: -33.954 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -37.956 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -52.275 Dist. restrs. and SS energy: 0.000 (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: 70 Temperature: 1.150000 Total energy: -552.842615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.842615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.868863 (E_RNA) where: Base-Base interactions energy: -376.497 where: short stacking energy: -162.457 Base-Backbone interact. energy: -0.162 local terms energy: -176.210469 where: bonds (distance) C4'-P energy: -31.797 bonds (distance) P-C4' energy: -35.514 flat angles C4'-P-C4' energy: -36.183 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -51.293 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: 7 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -459.297962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.297962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.412024 (E_RNA) where: Base-Base interactions energy: -312.356 where: short stacking energy: -146.901 Base-Backbone interact. energy: 1.029 local terms energy: -148.085268 where: bonds (distance) C4'-P energy: -32.166 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -36.143 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: 5 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -367.306687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.306687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.721992 (E_RNA) where: Base-Base interactions energy: -237.277 where: short stacking energy: -124.638 Base-Backbone interact. energy: -0.653 local terms energy: -129.792103 where: bonds (distance) C4'-P energy: -36.232 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -22.936 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: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -330.449095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.449095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.746700 (E_RNA) where: Base-Base interactions energy: -204.164 where: short stacking energy: -97.174 Base-Backbone interact. energy: 0.230 local terms energy: -126.812087 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -19.004 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: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -361.965909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.965909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.053752 (E_RNA) where: Base-Base interactions energy: -242.870 where: short stacking energy: -129.033 Base-Backbone interact. energy: -1.378 local terms energy: -117.806090 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -37.785 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -8.585 tors. eta vs tors. theta energy: -26.098 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -628.339242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.339242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.534010 (E_RNA) where: Base-Base interactions energy: -434.022 where: short stacking energy: -192.763 Base-Backbone interact. energy: -0.153 local terms energy: -194.358286 where: bonds (distance) C4'-P energy: -35.962 bonds (distance) P-C4' energy: -39.295 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -58.248 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: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -624.205515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.205515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.465642 (E_RNA) where: Base-Base interactions energy: -443.213 where: short stacking energy: -198.444 Base-Backbone interact. energy: 0.024 local terms energy: -181.276542 where: bonds (distance) C4'-P energy: -30.923 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -39.027 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: -57.341 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -600.013572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.013572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.076404 (E_RNA) where: Base-Base interactions energy: -410.510 where: short stacking energy: -192.607 Base-Backbone interact. energy: -0.923 local terms energy: -188.643042 where: bonds (distance) C4'-P energy: -33.925 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -41.742 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -57.674 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: 71 Temperature: 1.050000 Total energy: -585.830584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.830584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.124100 (E_RNA) where: Base-Base interactions energy: -412.154 where: short stacking energy: -180.682 Base-Backbone interact. energy: -0.428 local terms energy: -173.541446 where: bonds (distance) C4'-P energy: -32.134 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -36.492 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -538.362929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.362929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.412380 (E_RNA) where: Base-Base interactions energy: -381.981 where: short stacking energy: -167.559 Base-Backbone interact. energy: -0.450 local terms energy: -155.981307 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -35.856 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -575.159294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.159294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.405012 (E_RNA) where: Base-Base interactions energy: -388.626 where: short stacking energy: -179.050 Base-Backbone interact. energy: -0.674 local terms energy: -186.105449 where: bonds (distance) C4'-P energy: -31.991 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -36.292 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -58.107 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: 7 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -443.710494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.710494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.713340 (E_RNA) where: Base-Base interactions energy: -304.604 where: short stacking energy: -143.303 Base-Backbone interact. energy: 1.832 local terms energy: -141.940680 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -35.887 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -37.656 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -366.384019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.384019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.506168 (E_RNA) where: Base-Base interactions energy: -225.750 where: short stacking energy: -99.536 Base-Backbone interact. energy: -0.381 local terms energy: -140.375204 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -23.168 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -333.008243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.008243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.115281 (E_RNA) where: Base-Base interactions energy: -199.785 where: short stacking energy: -108.463 Base-Backbone interact. energy: -0.986 local terms energy: -132.344144 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -32.395 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -21.206 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -376.586094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.586094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.904719 (E_RNA) where: Base-Base interactions energy: -250.938 where: short stacking energy: -110.312 Base-Backbone interact. energy: 0.064 local terms energy: -126.031550 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -21.148 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: 72 Temperature: 0.900000 Total energy: -625.091877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.091877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.157547 (E_RNA) where: Base-Base interactions energy: -433.682 where: short stacking energy: -201.924 Base-Backbone interact. energy: -0.849 local terms energy: -190.626809 where: bonds (distance) C4'-P energy: -32.852 bonds (distance) P-C4' energy: -34.533 flat angles C4'-P-C4' energy: -40.283 flat angles P-C4'-P energy: -30.420 tors. eta vs tors. theta energy: -52.539 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -624.679969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.679969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.725037 (E_RNA) where: Base-Base interactions energy: -444.772 where: short stacking energy: -203.134 Base-Backbone interact. energy: -0.294 local terms energy: -179.659133 where: bonds (distance) C4'-P energy: -33.139 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -36.423 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -53.907 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -608.819803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.819803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.917575 (E_RNA) where: Base-Base interactions energy: -428.986 where: short stacking energy: -190.916 Base-Backbone interact. energy: -0.592 local terms energy: -179.339607 where: bonds (distance) C4'-P energy: -35.528 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -53.864 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: 72 Temperature: 1.050000 Total energy: -587.716024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.716024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.774797 (E_RNA) where: Base-Base interactions energy: -403.450 where: short stacking energy: -182.828 Base-Backbone interact. energy: 0.415 local terms energy: -184.739913 where: bonds (distance) C4'-P energy: -34.279 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -39.272 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -54.059 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: 72 Temperature: 1.100000 Total energy: -565.995186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.995186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.545107 (E_RNA) where: Base-Base interactions energy: -395.275 where: short stacking energy: -179.314 Base-Backbone interact. energy: -0.410 local terms energy: -170.860015 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -35.563 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -56.935 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: 6, replica: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -530.926583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.926583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.456870 (E_RNA) where: Base-Base interactions energy: -362.773 where: short stacking energy: -169.567 Base-Backbone interact. energy: -0.001 local terms energy: -168.683149 where: bonds (distance) C4'-P energy: -31.371 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -35.518 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -52.238 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: 7, replica: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -423.549438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.549438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.712577 (E_RNA) where: Base-Base interactions energy: -287.996 where: short stacking energy: -125.982 Base-Backbone interact. energy: 1.898 local terms energy: -137.615070 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -32.525 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -28.250 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: 72 Temperature: 1.250000 Total energy: -356.338454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.338454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.030560 (E_RNA) where: Base-Base interactions energy: -228.973 where: short stacking energy: -113.257 Base-Backbone interact. energy: -1.977 local terms energy: -126.080899 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -27.168 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: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -409.395202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.395202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.583902 (E_RNA) where: Base-Base interactions energy: -285.178 where: short stacking energy: -116.876 Base-Backbone interact. energy: -1.841 local terms energy: -122.565180 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -9.971 tors. eta vs tors. theta energy: -25.001 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: 72 Temperature: 1.350000 Total energy: -306.710450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.710450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.932795 (E_RNA) where: Base-Base interactions energy: -193.100 where: short stacking energy: -101.384 Base-Backbone interact. energy: -1.640 local terms energy: -112.193192 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -34.857 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -11.613 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -629.180036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.180036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.251959 (E_RNA) where: Base-Base interactions energy: -438.048 where: short stacking energy: -197.539 Base-Backbone interact. energy: -0.004 local terms energy: -191.200790 where: bonds (distance) C4'-P energy: -37.156 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -41.200 flat angles P-C4'-P energy: -31.757 tors. eta vs tors. theta energy: -54.865 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: 73 Temperature: 0.950000 Total energy: -625.793550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.793550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.860009 (E_RNA) where: Base-Base interactions energy: -444.905 where: short stacking energy: -183.848 Base-Backbone interact. energy: -0.964 local terms energy: -179.991725 where: bonds (distance) C4'-P energy: -33.328 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -36.139 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -53.833 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: 73 Temperature: 1.000000 Total energy: -617.898981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.898981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.021050 (E_RNA) where: Base-Base interactions energy: -431.531 where: short stacking energy: -194.058 Base-Backbone interact. energy: -0.560 local terms energy: -185.929184 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -34.805 flat angles C4'-P-C4' energy: -37.452 flat angles P-C4'-P energy: -28.625 tors. eta vs tors. theta energy: -53.499 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: 73 Temperature: 1.050000 Total energy: -584.425550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.425550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.714556 (E_RNA) where: Base-Base interactions energy: -401.570 where: short stacking energy: -179.199 Base-Backbone interact. energy: -0.564 local terms energy: -182.580488 where: bonds (distance) C4'-P energy: -29.272 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -39.678 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: -56.536 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -575.949328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.949328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.243705 (E_RNA) where: Base-Base interactions energy: -396.775 where: short stacking energy: -174.413 Base-Backbone interact. energy: -0.203 local terms energy: -179.265455 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -36.999 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -58.200 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -541.329011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.329011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.564815 (E_RNA) where: Base-Base interactions energy: -373.630 where: short stacking energy: -166.694 Base-Backbone interact. energy: -0.423 local terms energy: -167.512018 where: bonds (distance) C4'-P energy: -32.765 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -423.344095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.344095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.422620 (E_RNA) where: Base-Base interactions energy: -294.749 where: short stacking energy: -131.843 Base-Backbone interact. energy: 3.397 local terms energy: -132.071075 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -33.727 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: 73 Temperature: 1.250000 Total energy: -460.579792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.579792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.639796 (E_RNA) where: Base-Base interactions energy: -314.753 where: short stacking energy: -124.595 Base-Backbone interact. energy: -0.529 local terms energy: -145.357540 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -35.110 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -34.483 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -379.204835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.204835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.516840 (E_RNA) where: Base-Base interactions energy: -247.466 where: short stacking energy: -118.227 Base-Backbone interact. energy: -0.381 local terms energy: -131.670483 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -25.470 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -343.049287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.049287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.413782 (E_RNA) where: Base-Base interactions energy: -230.823 where: short stacking energy: -116.117 Base-Backbone interact. energy: -0.348 local terms energy: -112.242011 where: bonds (distance) C4'-P energy: -31.374 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -19.171 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -636.854585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.854585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.939512 (E_RNA) where: Base-Base interactions energy: -448.661 where: short stacking energy: -193.472 Base-Backbone interact. energy: 0.275 local terms energy: -188.552976 where: bonds (distance) C4'-P energy: -33.555 bonds (distance) P-C4' energy: -35.511 flat angles C4'-P-C4' energy: -38.784 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -53.897 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -621.410907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.410907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.523605 (E_RNA) where: Base-Base interactions energy: -432.680 where: short stacking energy: -186.666 Base-Backbone interact. energy: -0.013 local terms energy: -188.830235 where: bonds (distance) C4'-P energy: -38.727 bonds (distance) P-C4' energy: -32.902 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -55.913 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: 6 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -618.146146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.146146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.180273 (E_RNA) where: Base-Base interactions energy: -431.898 where: short stacking energy: -192.348 Base-Backbone interact. energy: -0.602 local terms energy: -185.679914 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -32.593 flat angles C4'-P-C4' energy: -38.029 flat angles P-C4'-P energy: -29.226 tors. eta vs tors. theta energy: -57.114 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -576.373874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.373874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.497323 (E_RNA) where: Base-Base interactions energy: -405.472 where: short stacking energy: -186.599 Base-Backbone interact. energy: -1.638 local terms energy: -169.387367 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -36.899 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -54.235 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: 74 Temperature: 1.100000 Total energy: -572.737262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.737262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.991884 (E_RNA) where: Base-Base interactions energy: -403.895 where: short stacking energy: -187.382 Base-Backbone interact. energy: -0.254 local terms energy: -168.843111 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -34.853 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -55.247 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -556.583340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.583340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.859313 (E_RNA) where: Base-Base interactions energy: -390.259 where: short stacking energy: -175.384 Base-Backbone interact. energy: -0.124 local terms energy: -166.475927 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -34.101 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -54.954 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: 74 Temperature: 1.200000 Total energy: -465.301558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.301558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.420239 (E_RNA) where: Base-Base interactions energy: -324.007 where: short stacking energy: -138.671 Base-Backbone interact. energy: 0.174 local terms energy: -141.587540 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -34.288 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: 9 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -453.051564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.051564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.237370 (E_RNA) where: Base-Base interactions energy: -311.041 where: short stacking energy: -135.483 Base-Backbone interact. energy: 0.037 local terms energy: -142.232839 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -38.772 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -340.113122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.113122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.304875 (E_RNA) where: Base-Base interactions energy: -220.098 where: short stacking energy: -86.792 Base-Backbone interact. energy: 0.895 local terms energy: -121.101356 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -36.232 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -19.963 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: 5 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -328.559407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.559407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.630437 (E_RNA) where: Base-Base interactions energy: -213.586 where: short stacking energy: -103.985 Base-Backbone interact. energy: -1.134 local terms energy: -113.910349 where: bonds (distance) C4'-P energy: -33.503 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: -17.384 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: 1, replica: 1 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -630.225003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.225003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.300064 (E_RNA) where: Base-Base interactions energy: -434.679 where: short stacking energy: -190.992 Base-Backbone interact. energy: -0.517 local terms energy: -195.103938 where: bonds (distance) C4'-P energy: -37.012 bonds (distance) P-C4' energy: -35.239 flat angles C4'-P-C4' energy: -39.205 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -56.066 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: 75 Temperature: 0.950000 Total energy: -630.313597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.313597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.481606 (E_RNA) where: Base-Base interactions energy: -443.267 where: short stacking energy: -194.578 Base-Backbone interact. energy: -1.043 local terms energy: -186.171699 where: bonds (distance) C4'-P energy: -35.558 bonds (distance) P-C4' energy: -34.063 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -56.980 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: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -615.662738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.662738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.718773 (E_RNA) where: Base-Base interactions energy: -430.255 where: short stacking energy: -188.581 Base-Backbone interact. energy: -0.981 local terms energy: -184.482302 where: bonds (distance) C4'-P energy: -33.904 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -37.531 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -55.496 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: 2 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -576.840059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.840059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.127001 (E_RNA) where: Base-Base interactions energy: -396.625 where: short stacking energy: -167.060 Base-Backbone interact. energy: -0.329 local terms energy: -180.173082 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -35.784 flat angles C4'-P-C4' energy: -40.406 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -55.346 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: 5, replica: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -563.912925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.912925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.106604 (E_RNA) where: Base-Base interactions energy: -392.082 where: short stacking energy: -175.159 Base-Backbone interact. energy: -0.499 local terms energy: -171.526208 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -55.758 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: 75 Temperature: 1.150000 Total energy: -460.543794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.543794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.694695 (E_RNA) where: Base-Base interactions energy: -299.715 where: short stacking energy: -137.078 Base-Backbone interact. energy: -1.876 local terms energy: -159.103363 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -37.147 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -35.925 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -531.583578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.583578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.712915 (E_RNA) where: Base-Base interactions energy: -369.422 where: short stacking energy: -165.129 Base-Backbone interact. energy: -0.013 local terms energy: -162.277252 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -36.106 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -46.488 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -429.229771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.229771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.470214 (E_RNA) where: Base-Base interactions energy: -294.814 where: short stacking energy: -134.037 Base-Backbone interact. energy: -1.249 local terms energy: -133.406941 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -34.708 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: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -331.715461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.715461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.164990 (E_RNA) where: Base-Base interactions energy: -198.759 where: short stacking energy: -107.507 Base-Backbone interact. energy: -0.456 local terms energy: -132.949326 where: bonds (distance) C4'-P energy: -33.835 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -24.003 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: 10, replica: 5 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -335.022807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.022807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.132332 (E_RNA) where: Base-Base interactions energy: -212.156 where: short stacking energy: -108.402 Base-Backbone interact. energy: -1.377 local terms energy: -121.598453 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -25.112 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -626.666062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.666062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.807133 (E_RNA) where: Base-Base interactions energy: -445.855 where: short stacking energy: -193.424 Base-Backbone interact. energy: -0.495 local terms energy: -180.456532 where: bonds (distance) C4'-P energy: -33.519 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -30.649 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -617.363726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.363726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.450751 (E_RNA) where: Base-Base interactions energy: -433.375 where: short stacking energy: -192.119 Base-Backbone interact. energy: 0.690 local terms energy: -184.765728 where: bonds (distance) C4'-P energy: -31.308 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -38.320 flat angles P-C4'-P energy: -29.896 tors. eta vs tors. theta energy: -55.971 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -601.673666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.673666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.759800 (E_RNA) where: Base-Base interactions energy: -418.659 where: short stacking energy: -186.503 Base-Backbone interact. energy: -0.992 local terms energy: -182.108131 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -38.138 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -57.048 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -580.829137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.829137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.213812 (E_RNA) where: Base-Base interactions energy: -393.395 where: short stacking energy: -174.428 Base-Backbone interact. energy: -0.159 local terms energy: -187.659073 where: bonds (distance) C4'-P energy: -31.108 bonds (distance) P-C4' energy: -38.982 flat angles C4'-P-C4' energy: -36.073 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -53.322 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -566.580874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.580874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.715942 (E_RNA) where: Base-Base interactions energy: -396.509 where: short stacking energy: -184.197 Base-Backbone interact. energy: -0.317 local terms energy: -169.889854 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -57.904 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: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -480.840226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.840226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.303024 (E_RNA) where: Base-Base interactions energy: -342.786 where: short stacking energy: -142.519 Base-Backbone interact. energy: -0.435 local terms energy: -138.082472 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -34.874 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: 7, replica: 8 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -529.018668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.018668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.258264 (E_RNA) where: Base-Base interactions energy: -367.890 where: short stacking energy: -169.723 Base-Backbone interact. energy: -1.126 local terms energy: -160.243063 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -51.647 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -442.408973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.408973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.858320 (E_RNA) where: Base-Base interactions energy: -300.325 where: short stacking energy: -149.897 Base-Backbone interact. energy: -0.264 local terms energy: -142.269207 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -41.247 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: 76 Temperature: 1.300000 Total energy: -352.637226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.637226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.745145 (E_RNA) where: Base-Base interactions energy: -228.014 where: short stacking energy: -116.481 Base-Backbone interact. energy: 0.600 local terms energy: -125.331110 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -19.075 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: 76 Temperature: 1.350000 Total energy: -308.515892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.515892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.700709 (E_RNA) where: Base-Base interactions energy: -193.453 where: short stacking energy: -109.975 Base-Backbone interact. energy: -0.450 local terms energy: -114.797376 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -26.179 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: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -627.146889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.146889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.646711 (E_RNA) where: Base-Base interactions energy: -437.426 where: short stacking energy: -196.067 Base-Backbone interact. energy: -1.375 local terms energy: -188.845040 where: bonds (distance) C4'-P energy: -35.824 bonds (distance) P-C4' energy: -36.077 flat angles C4'-P-C4' energy: -37.352 flat angles P-C4'-P energy: -29.863 tors. eta vs tors. theta energy: -49.729 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: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -618.654253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.654253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.904386 (E_RNA) where: Base-Base interactions energy: -429.671 where: short stacking energy: -192.850 Base-Backbone interact. energy: -0.006 local terms energy: -189.227237 where: bonds (distance) C4'-P energy: -34.081 bonds (distance) P-C4' energy: -36.362 flat angles C4'-P-C4' energy: -40.091 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -55.755 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -602.142998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.142998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.142998 (E_RNA) where: Base-Base interactions energy: -430.284 where: short stacking energy: -187.595 Base-Backbone interact. energy: -0.273 local terms energy: -171.586173 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -579.666841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.666841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.878703 (E_RNA) where: Base-Base interactions energy: -400.952 where: short stacking energy: -180.352 Base-Backbone interact. energy: -0.152 local terms energy: -178.773790 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -33.259 flat angles C4'-P-C4' energy: -36.197 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -56.670 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -566.179633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.179633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.358553 (E_RNA) where: Base-Base interactions energy: -390.623 where: short stacking energy: -170.570 Base-Backbone interact. energy: -0.319 local terms energy: -175.416170 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -28.878 tors. eta vs tors. theta energy: -52.746 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -525.117210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.117210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.272740 (E_RNA) where: Base-Base interactions energy: -367.536 where: short stacking energy: -168.537 Base-Backbone interact. energy: -0.692 local terms energy: -157.044989 where: bonds (distance) C4'-P energy: -34.526 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -508.816040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.816040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.129209 (E_RNA) where: Base-Base interactions energy: -343.157 where: short stacking energy: -149.638 Base-Backbone interact. energy: -1.155 local terms energy: -164.816978 where: bonds (distance) C4'-P energy: -30.634 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -35.638 flat angles P-C4'-P energy: -29.240 tors. eta vs tors. theta energy: -39.503 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -452.262254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.262254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.351863 (E_RNA) where: Base-Base interactions energy: -317.337 where: short stacking energy: -137.190 Base-Backbone interact. energy: -1.159 local terms energy: -133.855983 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -29.504 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: 5 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -315.912516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.912516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.417774 (E_RNA) where: Base-Base interactions energy: -197.350 where: short stacking energy: -101.313 Base-Backbone interact. energy: -1.477 local terms energy: -117.591096 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -21.216 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: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -341.707842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.707842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.136557 (E_RNA) where: Base-Base interactions energy: -211.848 where: short stacking energy: -118.680 Base-Backbone interact. energy: -0.662 local terms energy: -129.625804 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -29.364 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -636.091018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.091018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.183225 (E_RNA) where: Base-Base interactions energy: -447.819 where: short stacking energy: -196.814 Base-Backbone interact. energy: -0.151 local terms energy: -188.213253 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -34.535 flat angles C4'-P-C4' energy: -35.729 flat angles P-C4'-P energy: -29.784 tors. eta vs tors. theta energy: -56.272 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -612.950998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.950998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.483126 (E_RNA) where: Base-Base interactions energy: -441.744 where: short stacking energy: -192.202 Base-Backbone interact. energy: -0.787 local terms energy: -170.951554 where: bonds (distance) C4'-P energy: -30.939 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -52.174 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: 3, replica: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -613.083430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.083430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.286969 (E_RNA) where: Base-Base interactions energy: -431.903 where: short stacking energy: -189.745 Base-Backbone interact. energy: -1.796 local terms energy: -179.588691 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -37.602 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -53.433 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: 78 Temperature: 1.050000 Total energy: -588.051103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.051103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.324142 (E_RNA) where: Base-Base interactions energy: -409.134 where: short stacking energy: -182.808 Base-Backbone interact. energy: -0.228 local terms energy: -178.961923 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -54.981 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -551.482039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.482039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.490497 (E_RNA) where: Base-Base interactions energy: -377.998 where: short stacking energy: -160.758 Base-Backbone interact. energy: -0.348 local terms energy: -173.144138 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -38.385 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -570.402928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.402928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.793785 (E_RNA) where: Base-Base interactions energy: -402.906 where: short stacking energy: -194.470 Base-Backbone interact. energy: -0.636 local terms energy: -167.251794 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -58.809 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -487.017581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.017581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.191023 (E_RNA) where: Base-Base interactions energy: -337.989 where: short stacking energy: -149.143 Base-Backbone interact. energy: -0.404 local terms energy: -148.798158 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -36.218 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -40.350 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: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -466.352892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.352892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.369572 (E_RNA) where: Base-Base interactions energy: -314.266 where: short stacking energy: -146.858 Base-Backbone interact. energy: -0.889 local terms energy: -151.215025 where: bonds (distance) C4'-P energy: -36.860 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -37.959 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -350.765942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.765942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.842793 (E_RNA) where: Base-Base interactions energy: -225.955 where: short stacking energy: -115.388 Base-Backbone interact. energy: 0.423 local terms energy: -125.310770 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -30.295 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: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -328.084758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.084758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.660143 (E_RNA) where: Base-Base interactions energy: -204.244 where: short stacking energy: -93.799 Base-Backbone interact. energy: 5.303 local terms energy: -129.719110 where: bonds (distance) C4'-P energy: -29.673 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -17.752 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -625.833773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.833773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.839350 (E_RNA) where: Base-Base interactions energy: -439.321 where: short stacking energy: -195.470 Base-Backbone interact. energy: -0.006 local terms energy: -186.513161 where: bonds (distance) C4'-P energy: -32.821 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -39.541 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -53.616 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: 4 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -619.377350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.377350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.436459 (E_RNA) where: Base-Base interactions energy: -430.082 where: short stacking energy: -187.271 Base-Backbone interact. energy: 0.759 local terms energy: -190.114008 where: bonds (distance) C4'-P energy: -34.837 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -41.700 flat angles P-C4'-P energy: -30.693 tors. eta vs tors. theta energy: -53.061 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -610.924080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.924080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.975377 (E_RNA) where: Base-Base interactions energy: -432.363 where: short stacking energy: -192.972 Base-Backbone interact. energy: -0.618 local terms energy: -177.994348 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -35.309 flat angles C4'-P-C4' energy: -37.368 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -54.197 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: 79 Temperature: 1.050000 Total energy: -592.844956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.844956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.943752 (E_RNA) where: Base-Base interactions energy: -410.426 where: short stacking energy: -198.533 Base-Backbone interact. energy: -1.099 local terms energy: -181.418635 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -32.195 flat angles C4'-P-C4' energy: -40.077 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -54.520 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: 8 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -566.732517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.732517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.030177 (E_RNA) where: Base-Base interactions energy: -388.019 where: short stacking energy: -177.031 Base-Backbone interact. energy: -0.530 local terms energy: -178.481031 where: bonds (distance) C4'-P energy: -31.953 bonds (distance) P-C4' energy: -35.322 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -54.888 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -532.411634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.411634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.706655 (E_RNA) where: Base-Base interactions energy: -375.425 where: short stacking energy: -179.934 Base-Backbone interact. energy: -0.244 local terms energy: -157.037419 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -52.961 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -436.395358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.395358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.486346 (E_RNA) where: Base-Base interactions energy: -288.167 where: short stacking energy: -120.396 Base-Backbone interact. energy: 1.450 local terms energy: -149.769023 where: bonds (distance) C4'-P energy: -32.712 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -28.074 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -484.362576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.362576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.362576 (E_RNA) where: Base-Base interactions energy: -330.557 where: short stacking energy: -130.207 Base-Backbone interact. energy: -0.025 local terms energy: -153.781026 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -35.027 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -38.803 Dist. restrs. and SS energy: 0.000 (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: 79 Temperature: 1.300000 Total energy: -356.007135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.007135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.152232 (E_RNA) where: Base-Base interactions energy: -222.753 where: short stacking energy: -108.653 Base-Backbone interact. energy: -0.323 local terms energy: -133.076246 where: bonds (distance) C4'-P energy: -31.076 bonds (distance) P-C4' energy: -34.155 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -24.764 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: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -312.156279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.156279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.668605 (E_RNA) where: Base-Base interactions energy: -191.373 where: short stacking energy: -97.914 Base-Backbone interact. energy: -0.735 local terms energy: -120.560626 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -23.187 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: 80 Temperature: 0.900000 Total energy: -625.270070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.270070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.505776 (E_RNA) where: Base-Base interactions energy: -433.346 where: short stacking energy: -191.383 Base-Backbone interact. energy: -0.856 local terms energy: -191.304504 where: bonds (distance) C4'-P energy: -32.380 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -40.865 flat angles P-C4'-P energy: -33.386 tors. eta vs tors. theta energy: -52.949 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: 2, replica: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -620.387584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.387584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.490629 (E_RNA) where: Base-Base interactions energy: -436.396 where: short stacking energy: -191.757 Base-Backbone interact. energy: -0.658 local terms energy: -183.437143 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -38.248 flat angles P-C4'-P energy: -29.675 tors. eta vs tors. theta energy: -53.437 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -606.612495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.612495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.742091 (E_RNA) where: Base-Base interactions energy: -418.909 where: short stacking energy: -191.243 Base-Backbone interact. energy: -0.258 local terms energy: -187.575047 where: bonds (distance) C4'-P energy: -30.750 bonds (distance) P-C4' energy: -34.130 flat angles C4'-P-C4' energy: -37.039 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -59.120 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -604.275209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.275209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.353838 (E_RNA) where: Base-Base interactions energy: -425.739 where: short stacking energy: -188.427 Base-Backbone interact. energy: -0.128 local terms energy: -178.487159 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -35.532 flat angles P-C4'-P energy: -31.050 tors. eta vs tors. theta energy: -54.809 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: 80 Temperature: 1.100000 Total energy: -560.952005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.952005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.324344 (E_RNA) where: Base-Base interactions energy: -386.977 where: short stacking energy: -180.515 Base-Backbone interact. energy: -0.471 local terms energy: -173.877050 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -38.978 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -51.602 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: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -539.671014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.671014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.827972 (E_RNA) where: Base-Base interactions energy: -373.293 where: short stacking energy: -182.460 Base-Backbone interact. energy: -0.002 local terms energy: -166.532665 where: bonds (distance) C4'-P energy: -34.817 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -35.772 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -52.559 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: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -511.869041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.869041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.004743 (E_RNA) where: Base-Base interactions energy: -359.586 where: short stacking energy: -152.358 Base-Backbone interact. energy: -0.361 local terms energy: -152.056995 where: bonds (distance) C4'-P energy: -31.514 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -38.894 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: 7 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -488.643652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.643652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.840277 (E_RNA) where: Base-Base interactions energy: -322.355 where: short stacking energy: -150.415 Base-Backbone interact. energy: -0.493 local terms energy: -165.992457 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -33.622 flat angles C4'-P-C4' energy: -36.146 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -44.753 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -306.556411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.556411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.705666 (E_RNA) where: Base-Base interactions energy: -185.259 where: short stacking energy: -94.587 Base-Backbone interact. energy: -0.201 local terms energy: -121.245104 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -20.023 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: 80 Temperature: 1.350000 Total energy: -334.462956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.462956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.626512 (E_RNA) where: Base-Base interactions energy: -221.130 where: short stacking energy: -86.379 Base-Backbone interact. energy: 1.290 local terms energy: -114.786558 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -23.229 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: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -626.577910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.577910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.695253 (E_RNA) where: Base-Base interactions energy: -439.544 where: short stacking energy: -188.133 Base-Backbone interact. energy: -0.025 local terms energy: -187.126422 where: bonds (distance) C4'-P energy: -34.823 bonds (distance) P-C4' energy: -34.745 flat angles C4'-P-C4' energy: -40.570 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -54.203 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -619.112294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.112294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.112294 (E_RNA) where: Base-Base interactions energy: -433.488 where: short stacking energy: -184.508 Base-Backbone interact. energy: -0.513 local terms energy: -185.111050 where: bonds (distance) C4'-P energy: -37.058 bonds (distance) P-C4' energy: -33.079 flat angles C4'-P-C4' energy: -37.966 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -52.397 Dist. restrs. and SS energy: -0.000 (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: 81 Temperature: 1.000000 Total energy: -602.450574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.450574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.467071 (E_RNA) where: Base-Base interactions energy: -410.235 where: short stacking energy: -191.984 Base-Backbone interact. energy: -0.002 local terms energy: -192.229417 where: bonds (distance) C4'-P energy: -35.611 bonds (distance) P-C4' energy: -34.358 flat angles C4'-P-C4' energy: -37.895 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -57.417 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -616.186000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.186000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.245779 (E_RNA) where: Base-Base interactions energy: -439.375 where: short stacking energy: -189.927 Base-Backbone interact. energy: -0.885 local terms energy: -175.986131 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -37.267 flat angles C4'-P-C4' energy: -36.505 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -54.491 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -568.266277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.266277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.092890 (E_RNA) where: Base-Base interactions energy: -393.945 where: short stacking energy: -190.782 Base-Backbone interact. energy: -0.047 local terms energy: -175.100996 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -32.844 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -55.859 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -557.474156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.474156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.838731 (E_RNA) where: Base-Base interactions energy: -391.194 where: short stacking energy: -180.523 Base-Backbone interact. energy: -0.917 local terms energy: -165.727479 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -51.149 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: 7, replica: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -528.596982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.596982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.356559 (E_RNA) where: Base-Base interactions energy: -369.502 where: short stacking energy: -158.899 Base-Backbone interact. energy: -0.317 local terms energy: -159.537852 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -38.060 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -42.767 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -464.031039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.031039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.420984 (E_RNA) where: Base-Base interactions energy: -315.413 where: short stacking energy: -140.241 Base-Backbone interact. energy: -0.289 local terms energy: -148.719353 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -36.166 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -40.715 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: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -345.491723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.491723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.614085 (E_RNA) where: Base-Base interactions energy: -214.630 where: short stacking energy: -114.158 Base-Backbone interact. energy: -0.089 local terms energy: -130.894871 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -24.923 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: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -343.578055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.578055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.777463 (E_RNA) where: Base-Base interactions energy: -235.790 where: short stacking energy: -110.095 Base-Backbone interact. energy: 1.951 local terms energy: -109.937840 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -26.221 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -631.490289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.490289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.529205 (E_RNA) where: Base-Base interactions energy: -443.623 where: short stacking energy: -193.272 Base-Backbone interact. energy: -0.014 local terms energy: -187.892884 where: bonds (distance) C4'-P energy: -32.195 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -38.255 flat angles P-C4'-P energy: -28.776 tors. eta vs tors. theta energy: -54.910 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: 82 Temperature: 0.950000 Total energy: -627.436572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.436572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.672506 (E_RNA) where: Base-Base interactions energy: -438.628 where: short stacking energy: -190.627 Base-Backbone interact. energy: -0.185 local terms energy: -188.859560 where: bonds (distance) C4'-P energy: -32.753 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -37.970 flat angles P-C4'-P energy: -30.263 tors. eta vs tors. theta energy: -55.805 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -604.114841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.114841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.255419 (E_RNA) where: Base-Base interactions energy: -428.965 where: short stacking energy: -192.567 Base-Backbone interact. energy: -0.725 local terms energy: -174.564562 where: bonds (distance) C4'-P energy: -32.479 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -35.895 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -54.915 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -582.353378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.353378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.437237 (E_RNA) where: Base-Base interactions energy: -403.028 where: short stacking energy: -184.370 Base-Backbone interact. energy: -1.546 local terms energy: -177.862985 where: bonds (distance) C4'-P energy: -31.354 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -36.697 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -55.483 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -561.241587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.241587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.521571 (E_RNA) where: Base-Base interactions energy: -396.810 where: short stacking energy: -185.124 Base-Backbone interact. energy: -0.175 local terms energy: -164.536378 where: bonds (distance) C4'-P energy: -28.443 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -55.005 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -516.113582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.113582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.359434 (E_RNA) where: Base-Base interactions energy: -366.882 where: short stacking energy: -147.924 Base-Backbone interact. energy: -0.397 local terms energy: -149.081161 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -48.004 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: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -549.670854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.670854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.944345 (E_RNA) where: Base-Base interactions energy: -390.011 where: short stacking energy: -163.257 Base-Backbone interact. energy: -0.008 local terms energy: -159.925149 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -33.792 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -49.150 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: 8, replica: 7 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -433.771870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.771870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.951604 (E_RNA) where: Base-Base interactions energy: -287.266 where: short stacking energy: -132.447 Base-Backbone interact. energy: -1.083 local terms energy: -145.602109 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -37.491 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -33.528 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: 82 Temperature: 1.300000 Total energy: -328.086178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.086178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.111685 (E_RNA) where: Base-Base interactions energy: -206.003 where: short stacking energy: -92.607 Base-Backbone interact. energy: -0.218 local terms energy: -121.891294 where: bonds (distance) C4'-P energy: -33.772 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -17.446 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: 5 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -375.255687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.255687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.255687 (E_RNA) where: Base-Base interactions energy: -265.888 where: short stacking energy: -119.637 Base-Backbone interact. energy: -0.943 local terms energy: -108.424531 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -20.372 Dist. restrs. and SS energy: -0.000 (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: 83 Temperature: 0.900000 Total energy: -619.384876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.384876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.445853 (E_RNA) where: Base-Base interactions energy: -438.005 where: short stacking energy: -191.753 Base-Backbone interact. energy: -0.402 local terms energy: -181.039610 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -38.400 flat angles C4'-P-C4' energy: -36.652 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -50.084 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: 83 Temperature: 0.950000 Total energy: -622.972268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.972268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.072771 (E_RNA) where: Base-Base interactions energy: -435.987 where: short stacking energy: -197.315 Base-Backbone interact. energy: -0.881 local terms energy: -186.204823 where: bonds (distance) C4'-P energy: -31.479 bonds (distance) P-C4' energy: -34.119 flat angles C4'-P-C4' energy: -36.114 flat angles P-C4'-P energy: -29.383 tors. eta vs tors. theta energy: -55.110 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: 83 Temperature: 1.000000 Total energy: -614.909494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.909494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.982565 (E_RNA) where: Base-Base interactions energy: -433.916 where: short stacking energy: -187.199 Base-Backbone interact. energy: -0.012 local terms energy: -181.055094 where: bonds (distance) C4'-P energy: -32.291 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -40.018 flat angles P-C4'-P energy: -29.685 tors. eta vs tors. theta energy: -52.977 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: 83 Temperature: 1.050000 Total energy: -586.489688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.489688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.548767 (E_RNA) where: Base-Base interactions energy: -410.692 where: short stacking energy: -181.137 Base-Backbone interact. energy: -0.198 local terms energy: -175.658814 where: bonds (distance) C4'-P energy: -31.342 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -53.846 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: 9 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -573.908168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.908168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.908168 (E_RNA) where: Base-Base interactions energy: -395.163 where: short stacking energy: -182.021 Base-Backbone interact. energy: -0.322 local terms energy: -178.422598 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -38.302 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -56.457 Dist. restrs. and SS energy: 0.000 (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: 83 Temperature: 1.150000 Total energy: -529.407653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.407653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.440742 (E_RNA) where: Base-Base interactions energy: -368.417 where: short stacking energy: -156.389 Base-Backbone interact. energy: -0.609 local terms energy: -160.415334 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -33.132 flat angles C4'-P-C4' energy: -37.672 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -44.154 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: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -556.440219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.440219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.501595 (E_RNA) where: Base-Base interactions energy: -389.437 where: short stacking energy: -181.337 Base-Backbone interact. energy: -0.010 local terms energy: -167.054658 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -35.605 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -55.202 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -435.763833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.763833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.926337 (E_RNA) where: Base-Base interactions energy: -287.456 where: short stacking energy: -139.350 Base-Backbone interact. energy: -0.423 local terms energy: -148.046735 where: bonds (distance) C4'-P energy: -30.662 bonds (distance) P-C4' energy: -32.744 flat angles C4'-P-C4' energy: -35.931 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -31.257 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -333.844006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.844006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.215751 (E_RNA) where: Base-Base interactions energy: -212.127 where: short stacking energy: -97.142 Base-Backbone interact. energy: -0.301 local terms energy: -121.787701 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -10.825 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: 10, replica: 5 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -351.229642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.229642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.917998 (E_RNA) where: Base-Base interactions energy: -223.772 where: short stacking energy: -103.498 Base-Backbone interact. energy: -0.466 local terms energy: -127.679779 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -22.916 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -632.857023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.857023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.927945 (E_RNA) where: Base-Base interactions energy: -439.108 where: short stacking energy: -188.760 Base-Backbone interact. energy: -0.256 local terms energy: -193.563959 where: bonds (distance) C4'-P energy: -33.002 bonds (distance) P-C4' energy: -33.945 flat angles C4'-P-C4' energy: -42.270 flat angles P-C4'-P energy: -30.249 tors. eta vs tors. theta energy: -54.098 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -629.086095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.086095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.130781 (E_RNA) where: Base-Base interactions energy: -452.541 where: short stacking energy: -193.762 Base-Backbone interact. energy: -0.046 local terms energy: -176.543934 where: bonds (distance) C4'-P energy: -32.116 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -36.943 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -53.896 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: 2 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -594.428291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.428291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.690085 (E_RNA) where: Base-Base interactions energy: -406.315 where: short stacking energy: -196.954 Base-Backbone interact. energy: -0.037 local terms energy: -188.338855 where: bonds (distance) C4'-P energy: -34.808 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -39.654 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -59.458 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: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -596.652207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.652207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.802574 (E_RNA) where: Base-Base interactions energy: -424.716 where: short stacking energy: -187.362 Base-Backbone interact. energy: -0.030 local terms energy: -172.055730 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -38.781 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -53.944 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -566.093759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.093759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.146349 (E_RNA) where: Base-Base interactions energy: -391.162 where: short stacking energy: -170.258 Base-Backbone interact. energy: -0.093 local terms energy: -174.891634 where: bonds (distance) C4'-P energy: -34.704 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -56.189 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -559.652709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.652709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.794569 (E_RNA) where: Base-Base interactions energy: -400.992 where: short stacking energy: -190.517 Base-Backbone interact. energy: -0.053 local terms energy: -158.749146 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -53.488 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: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -511.553189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.553189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.728812 (E_RNA) where: Base-Base interactions energy: -357.236 where: short stacking energy: -156.673 Base-Backbone interact. energy: -0.137 local terms energy: -154.355933 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -49.950 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: 8, replica: 7 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -436.955901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.955901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.105888 (E_RNA) where: Base-Base interactions energy: -295.721 where: short stacking energy: -123.767 Base-Backbone interact. energy: -0.599 local terms energy: -140.785712 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -33.657 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: 84 Temperature: 1.300000 Total energy: -320.127503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.127503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.438554 (E_RNA) where: Base-Base interactions energy: -188.249 where: short stacking energy: -86.644 Base-Backbone interact. energy: -0.635 local terms energy: -131.554357 where: bonds (distance) C4'-P energy: -35.047 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -16.382 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: 5 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -313.000133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.000133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.281586 (E_RNA) where: Base-Base interactions energy: -189.690 where: short stacking energy: -89.259 Base-Backbone interact. energy: -1.151 local terms energy: -122.439975 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -16.980 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: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -631.510386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.510386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.639851 (E_RNA) where: Base-Base interactions energy: -443.772 where: short stacking energy: -192.221 Base-Backbone interact. energy: -0.067 local terms energy: -187.801302 where: bonds (distance) C4'-P energy: -37.563 bonds (distance) P-C4' energy: -34.348 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -56.916 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: 85 Temperature: 0.950000 Total energy: -609.448558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.448558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.499931 (E_RNA) where: Base-Base interactions energy: -414.906 where: short stacking energy: -188.349 Base-Backbone interact. energy: -0.818 local terms energy: -193.775685 where: bonds (distance) C4'-P energy: -34.139 bonds (distance) P-C4' energy: -34.446 flat angles C4'-P-C4' energy: -39.150 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -58.358 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -603.824125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.824125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.872297 (E_RNA) where: Base-Base interactions energy: -421.450 where: short stacking energy: -181.839 Base-Backbone interact. energy: -1.022 local terms energy: -181.400393 where: bonds (distance) C4'-P energy: -32.430 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -39.075 flat angles P-C4'-P energy: -28.966 tors. eta vs tors. theta energy: -51.456 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -606.379265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.379265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.394290 (E_RNA) where: Base-Base interactions energy: -426.629 where: short stacking energy: -187.360 Base-Backbone interact. energy: -1.363 local terms energy: -178.402468 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -37.667 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -55.927 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -573.915672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.915672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.040382 (E_RNA) where: Base-Base interactions energy: -409.298 where: short stacking energy: -185.175 Base-Backbone interact. energy: -1.470 local terms energy: -163.273209 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -53.901 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: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -557.264778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.264778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.375798 (E_RNA) where: Base-Base interactions energy: -390.305 where: short stacking energy: -174.018 Base-Backbone interact. energy: -0.336 local terms energy: -166.734372 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -54.412 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -538.236172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.236172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.641191 (E_RNA) where: Base-Base interactions energy: -376.839 where: short stacking energy: -170.539 Base-Backbone interact. energy: -0.752 local terms energy: -161.050267 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -33.886 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -51.868 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: 7 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -416.970485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.970485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.970485 (E_RNA) where: Base-Base interactions energy: -285.012 where: short stacking energy: -125.382 Base-Backbone interact. energy: -0.173 local terms energy: -131.785269 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -32.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -324.658124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.658124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.702433 (E_RNA) where: Base-Base interactions energy: -207.139 where: short stacking energy: -90.922 Base-Backbone interact. energy: -0.009 local terms energy: -117.554937 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -16.250 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: 5 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -299.479236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.479236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.056779 (E_RNA) where: Base-Base interactions energy: -185.617 where: short stacking energy: -89.379 Base-Backbone interact. energy: -1.011 local terms energy: -113.428709 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -35.245 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -13.222 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -645.898910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.898910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.950582 (E_RNA) where: Base-Base interactions energy: -446.141 where: short stacking energy: -200.601 Base-Backbone interact. energy: -0.672 local terms energy: -199.137664 where: bonds (distance) C4'-P energy: -36.839 bonds (distance) P-C4' energy: -36.467 flat angles C4'-P-C4' energy: -41.604 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -58.707 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -604.757621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.757621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.001377 (E_RNA) where: Base-Base interactions energy: -413.075 where: short stacking energy: -184.354 Base-Backbone interact. energy: -0.232 local terms energy: -191.694839 where: bonds (distance) C4'-P energy: -30.903 bonds (distance) P-C4' energy: -38.793 flat angles C4'-P-C4' energy: -37.022 flat angles P-C4'-P energy: -29.161 tors. eta vs tors. theta energy: -55.816 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: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -617.725552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.725552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.764720 (E_RNA) where: Base-Base interactions energy: -428.351 where: short stacking energy: -192.893 Base-Backbone interact. energy: -0.112 local terms energy: -189.301988 where: bonds (distance) C4'-P energy: -32.448 bonds (distance) P-C4' energy: -37.813 flat angles C4'-P-C4' energy: -41.510 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -55.156 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -600.473598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.473598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.766368 (E_RNA) where: Base-Base interactions energy: -420.042 where: short stacking energy: -187.884 Base-Backbone interact. energy: -0.289 local terms energy: -180.435090 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -33.738 flat angles C4'-P-C4' energy: -38.911 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -58.093 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -572.582571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.582571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.971620 (E_RNA) where: Base-Base interactions energy: -401.639 where: short stacking energy: -180.439 Base-Backbone interact. energy: -0.003 local terms energy: -171.330209 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -36.511 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -56.703 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -555.319820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.319820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.671895 (E_RNA) where: Base-Base interactions energy: -391.586 where: short stacking energy: -173.374 Base-Backbone interact. energy: -0.897 local terms energy: -163.188652 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -53.377 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: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -514.807333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.807333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.136172 (E_RNA) where: Base-Base interactions energy: -355.813 where: short stacking energy: -160.179 Base-Backbone interact. energy: -0.378 local terms energy: -158.945661 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -34.654 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -46.570 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -421.821812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.821812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.191605 (E_RNA) where: Base-Base interactions energy: -278.913 where: short stacking energy: -120.455 Base-Backbone interact. energy: -0.412 local terms energy: -142.867013 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -32.206 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -333.876683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.876683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.219633 (E_RNA) where: Base-Base interactions energy: -208.823 where: short stacking energy: -104.425 Base-Backbone interact. energy: -0.671 local terms energy: -124.724850 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -19.846 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -307.726308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.726308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.772470 (E_RNA) where: Base-Base interactions energy: -189.564 where: short stacking energy: -88.909 Base-Backbone interact. energy: -1.082 local terms energy: -117.126436 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -22.807 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: 87 Temperature: 0.900000 Total energy: -634.891726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.891726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.919534 (E_RNA) where: Base-Base interactions energy: -438.599 where: short stacking energy: -190.165 Base-Backbone interact. energy: 1.254 local terms energy: -197.574910 where: bonds (distance) C4'-P energy: -30.837 bonds (distance) P-C4' energy: -40.101 flat angles C4'-P-C4' energy: -40.421 flat angles P-C4'-P energy: -31.284 tors. eta vs tors. theta energy: -54.931 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -603.155316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.155316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.213075 (E_RNA) where: Base-Base interactions energy: -422.333 where: short stacking energy: -196.380 Base-Backbone interact. energy: -0.198 local terms energy: -180.682216 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -35.598 flat angles C4'-P-C4' energy: -35.809 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -55.498 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: 87 Temperature: 1.000000 Total energy: -615.932211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.932211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.112679 (E_RNA) where: Base-Base interactions energy: -427.373 where: short stacking energy: -190.432 Base-Backbone interact. energy: -0.703 local terms energy: -188.037252 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -36.057 flat angles C4'-P-C4' energy: -37.248 flat angles P-C4'-P energy: -27.877 tors. eta vs tors. theta energy: -58.052 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: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -628.679080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.679080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.712364 (E_RNA) where: Base-Base interactions energy: -442.442 where: short stacking energy: -187.400 Base-Backbone interact. energy: -0.051 local terms energy: -186.219586 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -35.001 flat angles C4'-P-C4' energy: -38.407 flat angles P-C4'-P energy: -29.826 tors. eta vs tors. theta energy: -55.998 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: 8 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -572.002906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.002906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.103847 (E_RNA) where: Base-Base interactions energy: -403.486 where: short stacking energy: -184.743 Base-Backbone interact. energy: -0.936 local terms energy: -167.681767 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -34.175 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -57.266 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: 9 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -572.027251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.027251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.262406 (E_RNA) where: Base-Base interactions energy: -398.878 where: short stacking energy: -170.386 Base-Backbone interact. energy: -0.689 local terms energy: -172.695431 where: bonds (distance) C4'-P energy: -33.094 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -53.225 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: 7, replica: 3 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -502.049106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.049106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.102361 (E_RNA) where: Base-Base interactions energy: -352.475 where: short stacking energy: -141.796 Base-Backbone interact. energy: -0.343 local terms energy: -149.283644 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -430.533739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.533739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.955804 (E_RNA) where: Base-Base interactions energy: -297.467 where: short stacking energy: -139.442 Base-Backbone interact. energy: -0.560 local terms energy: -132.928799 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -35.420 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -333.625501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.625501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.639324 (E_RNA) where: Base-Base interactions energy: -214.279 where: short stacking energy: -100.703 Base-Backbone interact. energy: -1.233 local terms energy: -118.128058 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -23.043 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: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -304.019717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.019717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.137139 (E_RNA) where: Base-Base interactions energy: -178.106 where: short stacking energy: -82.962 Base-Backbone interact. energy: -0.200 local terms energy: -125.830497 where: bonds (distance) C4'-P energy: -31.709 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -16.332 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: 88 Temperature: 0.900000 Total energy: -631.157393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.157393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.235429 (E_RNA) where: Base-Base interactions energy: -437.860 where: short stacking energy: -197.925 Base-Backbone interact. energy: -1.516 local terms energy: -191.859606 where: bonds (distance) C4'-P energy: -39.698 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -41.837 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -54.461 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: 2 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -597.605095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.605095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.630689 (E_RNA) where: Base-Base interactions energy: -415.903 where: short stacking energy: -192.339 Base-Backbone interact. energy: -0.104 local terms energy: -181.623568 where: bonds (distance) C4'-P energy: -34.687 bonds (distance) P-C4' energy: -33.177 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -55.315 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -610.404736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.404736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.471290 (E_RNA) where: Base-Base interactions energy: -432.166 where: short stacking energy: -188.569 Base-Backbone interact. energy: -0.737 local terms energy: -177.568257 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -34.850 flat angles C4'-P-C4' energy: -36.199 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -597.632176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.632176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.092148 (E_RNA) where: Base-Base interactions energy: -423.032 where: short stacking energy: -193.390 Base-Backbone interact. energy: 0.209 local terms energy: -175.269798 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -36.102 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -55.241 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -564.034432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.034432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.110230 (E_RNA) where: Base-Base interactions energy: -399.363 where: short stacking energy: -183.216 Base-Backbone interact. energy: -0.005 local terms energy: -164.741669 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -37.373 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -52.095 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -545.745636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.745636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.875255 (E_RNA) where: Base-Base interactions energy: -385.590 where: short stacking energy: -180.574 Base-Backbone interact. energy: -0.814 local terms energy: -159.471727 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -47.223 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -511.564552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.564552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.637288 (E_RNA) where: Base-Base interactions energy: -353.955 where: short stacking energy: -157.363 Base-Backbone interact. energy: -0.008 local terms energy: -157.674548 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -51.051 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: 7 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -504.651129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.651129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.294350 (E_RNA) where: Base-Base interactions energy: -354.493 where: short stacking energy: -142.437 Base-Backbone interact. energy: -0.677 local terms energy: -150.124317 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -43.204 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -318.794286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.794286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.037653 (E_RNA) where: Base-Base interactions energy: -189.573 where: short stacking energy: -102.084 Base-Backbone interact. energy: -0.128 local terms energy: -129.337014 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -35.891 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -17.583 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -325.340030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.340030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.580168 (E_RNA) where: Base-Base interactions energy: -207.366 where: short stacking energy: -106.078 Base-Backbone interact. energy: -0.328 local terms energy: -117.886299 where: bonds (distance) C4'-P energy: -34.293 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -21.223 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -644.397680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.397680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.567855 (E_RNA) where: Base-Base interactions energy: -449.140 where: short stacking energy: -202.865 Base-Backbone interact. energy: -1.166 local terms energy: -194.261321 where: bonds (distance) C4'-P energy: -37.178 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -38.998 flat angles P-C4'-P energy: -31.434 tors. eta vs tors. theta energy: -54.869 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: 89 Temperature: 0.950000 Total energy: -621.289008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.289008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.398480 (E_RNA) where: Base-Base interactions energy: -447.329 where: short stacking energy: -198.957 Base-Backbone interact. energy: -0.487 local terms energy: -173.582098 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -34.020 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -54.826 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: 89 Temperature: 1.000000 Total energy: -599.903378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.903378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.907694 (E_RNA) where: Base-Base interactions energy: -419.489 where: short stacking energy: -176.973 Base-Backbone interact. energy: -0.241 local terms energy: -180.177159 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -34.398 flat angles C4'-P-C4' energy: -36.817 flat angles P-C4'-P energy: -28.562 tors. eta vs tors. theta energy: -55.834 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: 89 Temperature: 1.050000 Total energy: -597.083493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.083493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.251757 (E_RNA) where: Base-Base interactions energy: -426.028 where: short stacking energy: -181.426 Base-Backbone interact. energy: -0.219 local terms energy: -171.003981 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -38.231 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -55.379 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -576.220947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.220947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.310594 (E_RNA) where: Base-Base interactions energy: -405.838 where: short stacking energy: -189.897 Base-Backbone interact. energy: -0.033 local terms energy: -170.439317 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -57.026 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: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -531.354580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.354580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.588198 (E_RNA) where: Base-Base interactions energy: -354.857 where: short stacking energy: -155.921 Base-Backbone interact. energy: -0.085 local terms energy: -176.645639 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -33.226 flat angles C4'-P-C4' energy: -36.898 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -521.871836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.871836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.241311 (E_RNA) where: Base-Base interactions energy: -366.933 where: short stacking energy: -159.984 Base-Backbone interact. energy: -0.143 local terms energy: -155.165611 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -33.348 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -44.937 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -475.751865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.751865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.837103 (E_RNA) where: Base-Base interactions energy: -331.622 where: short stacking energy: -135.007 Base-Backbone interact. energy: -0.188 local terms energy: -144.026929 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -44.866 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: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -314.494658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.494658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.575360 (E_RNA) where: Base-Base interactions energy: -198.016 where: short stacking energy: -107.304 Base-Backbone interact. energy: -0.710 local terms energy: -115.849726 where: bonds (distance) C4'-P energy: -34.884 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -14.424 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: 5 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -294.707734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.707734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.076401 (E_RNA) where: Base-Base interactions energy: -174.137 where: short stacking energy: -92.898 Base-Backbone interact. energy: -0.587 local terms energy: -120.352364 where: bonds (distance) C4'-P energy: -33.758 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -16.061 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -633.582081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.582081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.937928 (E_RNA) where: Base-Base interactions energy: -442.343 where: short stacking energy: -195.725 Base-Backbone interact. energy: -0.914 local terms energy: -190.680848 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -36.631 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -29.375 tors. eta vs tors. theta energy: -56.885 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: 2, replica: 4 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -616.602319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.602319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.603336 (E_RNA) where: Base-Base interactions energy: -440.040 where: short stacking energy: -188.176 Base-Backbone interact. energy: -0.757 local terms energy: -175.806261 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -32.241 tors. eta vs tors. theta energy: -52.488 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -602.024493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.024493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.057101 (E_RNA) where: Base-Base interactions energy: -423.795 where: short stacking energy: -181.448 Base-Backbone interact. energy: -0.167 local terms energy: -178.095082 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -36.291 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -55.596 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -591.353515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.353515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.560205 (E_RNA) where: Base-Base interactions energy: -420.196 where: short stacking energy: -191.021 Base-Backbone interact. energy: -0.804 local terms energy: -170.559741 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -34.921 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -56.401 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -579.651524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.651524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.866043 (E_RNA) where: Base-Base interactions energy: -389.789 where: short stacking energy: -178.873 Base-Backbone interact. energy: -0.413 local terms energy: -189.663353 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -39.504 flat angles C4'-P-C4' energy: -37.953 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -55.772 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -532.855757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.855757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.149056 (E_RNA) where: Base-Base interactions energy: -375.220 where: short stacking energy: -170.356 Base-Backbone interact. energy: -0.004 local terms energy: -157.925133 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -51.444 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: 9 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -557.135901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.135901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.347455 (E_RNA) where: Base-Base interactions energy: -396.697 where: short stacking energy: -183.645 Base-Backbone interact. energy: -0.929 local terms energy: -159.721071 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -52.537 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: 7 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -459.700779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.700779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.993906 (E_RNA) where: Base-Base interactions energy: -317.103 where: short stacking energy: -128.741 Base-Backbone interact. energy: -0.124 local terms energy: -142.767108 where: bonds (distance) C4'-P energy: -31.537 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -35.786 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: 5 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -306.654418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.654418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.230004 (E_RNA) where: Base-Base interactions energy: -185.073 where: short stacking energy: -101.321 Base-Backbone interact. energy: -1.525 local terms energy: -120.632677 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -22.154 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -312.359754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.359754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.682261 (E_RNA) where: Base-Base interactions energy: -190.620 where: short stacking energy: -101.398 Base-Backbone interact. energy: -0.948 local terms energy: -121.114459 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -31.853 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -16.259 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: 91 Temperature: 0.900000 Total energy: -625.532191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.532191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.716668 (E_RNA) where: Base-Base interactions energy: -431.291 where: short stacking energy: -200.961 Base-Backbone interact. energy: 0.291 local terms energy: -194.716307 where: bonds (distance) C4'-P energy: -32.658 bonds (distance) P-C4' energy: -35.678 flat angles C4'-P-C4' energy: -40.602 flat angles P-C4'-P energy: -29.524 tors. eta vs tors. theta energy: -56.254 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -621.853259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.853259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.015292 (E_RNA) where: Base-Base interactions energy: -435.970 where: short stacking energy: -186.647 Base-Backbone interact. energy: -0.006 local terms energy: -186.039114 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -34.237 flat angles C4'-P-C4' energy: -39.435 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -59.468 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -609.706995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.706995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.126273 (E_RNA) where: Base-Base interactions energy: -424.869 where: short stacking energy: -188.162 Base-Backbone interact. energy: -0.096 local terms energy: -185.161341 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -37.442 flat angles P-C4'-P energy: -30.200 tors. eta vs tors. theta energy: -56.915 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -582.972056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.972056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.126306 (E_RNA) where: Base-Base interactions energy: -408.217 where: short stacking energy: -184.852 Base-Backbone interact. energy: 1.512 local terms energy: -176.421604 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -36.686 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -57.494 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: 91 Temperature: 1.100000 Total energy: -576.575793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.575793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.671046 (E_RNA) where: Base-Base interactions energy: -398.052 where: short stacking energy: -173.427 Base-Backbone interact. energy: -0.524 local terms energy: -178.095612 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -35.548 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -56.645 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: 9 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -546.174456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.174456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.267860 (E_RNA) where: Base-Base interactions energy: -384.093 where: short stacking energy: -169.115 Base-Backbone interact. energy: -0.504 local terms energy: -161.671337 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -44.635 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -525.831743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.831743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.998746 (E_RNA) where: Base-Base interactions energy: -359.422 where: short stacking energy: -157.936 Base-Backbone interact. energy: -0.609 local terms energy: -165.967890 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -52.711 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: 7 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -435.453347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.453347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.833888 (E_RNA) where: Base-Base interactions energy: -289.070 where: short stacking energy: -132.462 Base-Backbone interact. energy: -1.403 local terms energy: -145.361469 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -34.620 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: 5 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -335.737697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.737697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.433930 (E_RNA) where: Base-Base interactions energy: -198.142 where: short stacking energy: -114.069 Base-Backbone interact. energy: -0.579 local terms energy: -137.712318 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -34.259 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -23.786 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -320.846793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.846793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.857421 (E_RNA) where: Base-Base interactions energy: -208.616 where: short stacking energy: -104.539 Base-Backbone interact. energy: -0.407 local terms energy: -111.834883 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -10.747 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -633.281501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.281501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.422229 (E_RNA) where: Base-Base interactions energy: -443.848 where: short stacking energy: -202.003 Base-Backbone interact. energy: -0.453 local terms energy: -189.121277 where: bonds (distance) C4'-P energy: -35.850 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -35.226 flat angles P-C4'-P energy: -29.871 tors. eta vs tors. theta energy: -56.725 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: 2, replica: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -615.530859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.530859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.838389 (E_RNA) where: Base-Base interactions energy: -437.717 where: short stacking energy: -208.650 Base-Backbone interact. energy: -0.007 local terms energy: -178.114800 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -35.938 flat angles P-C4'-P energy: -29.478 tors. eta vs tors. theta energy: -59.861 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -598.110315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.110315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.481593 (E_RNA) where: Base-Base interactions energy: -407.663 where: short stacking energy: -191.963 Base-Backbone interact. energy: -0.591 local terms energy: -190.228242 where: bonds (distance) C4'-P energy: -33.163 bonds (distance) P-C4' energy: -33.087 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -61.125 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -593.666008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.666008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.691899 (E_RNA) where: Base-Base interactions energy: -402.703 where: short stacking energy: -185.581 Base-Backbone interact. energy: -0.663 local terms energy: -190.326353 where: bonds (distance) C4'-P energy: -34.835 bonds (distance) P-C4' energy: -35.719 flat angles C4'-P-C4' energy: -37.685 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -52.409 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: 92 Temperature: 1.100000 Total energy: -582.091740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.091740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.219023 (E_RNA) where: Base-Base interactions energy: -402.754 where: short stacking energy: -173.119 Base-Backbone interact. energy: -0.594 local terms energy: -178.871987 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -36.078 flat angles C4'-P-C4' energy: -39.905 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -51.758 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: 9 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -547.926741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.926741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.967407 (E_RNA) where: Base-Base interactions energy: -377.809 where: short stacking energy: -158.861 Base-Backbone interact. energy: -0.785 local terms energy: -169.373550 where: bonds (distance) C4'-P energy: -32.079 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -27.798 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -519.421144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.421144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.818222 (E_RNA) where: Base-Base interactions energy: -356.171 where: short stacking energy: -156.476 Base-Backbone interact. energy: -0.930 local terms energy: -162.717419 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -33.839 flat angles C4'-P-C4' energy: -38.143 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -47.236 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -389.656866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.656866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.872855 (E_RNA) where: Base-Base interactions energy: -242.470 where: short stacking energy: -130.857 Base-Backbone interact. energy: -0.051 local terms energy: -147.351935 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -32.343 flat angles C4'-P-C4' energy: -35.704 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -35.336 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -327.080126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.080126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.166875 (E_RNA) where: Base-Base interactions energy: -193.746 where: short stacking energy: -99.345 Base-Backbone interact. energy: -0.302 local terms energy: -133.118642 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -28.739 tors. eta vs tors. theta energy: -21.360 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: 92 Temperature: 1.350000 Total energy: -305.189520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.189520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.344394 (E_RNA) where: Base-Base interactions energy: -186.518 where: short stacking energy: -97.689 Base-Backbone interact. energy: -0.264 local terms energy: -118.562580 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -21.069 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -626.653579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.653579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.841521 (E_RNA) where: Base-Base interactions energy: -440.319 where: short stacking energy: -202.251 Base-Backbone interact. energy: -0.537 local terms energy: -185.986256 where: bonds (distance) C4'-P energy: -35.228 bonds (distance) P-C4' energy: -33.261 flat angles C4'-P-C4' energy: -39.609 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -54.361 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -623.042371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.042371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.094484 (E_RNA) where: Base-Base interactions energy: -441.048 where: short stacking energy: -196.401 Base-Backbone interact. energy: -0.729 local terms energy: -181.317511 where: bonds (distance) C4'-P energy: -36.268 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -54.047 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: 93 Temperature: 1.000000 Total energy: -590.752506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.752506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.863868 (E_RNA) where: Base-Base interactions energy: -408.823 where: short stacking energy: -183.576 Base-Backbone interact. energy: -0.300 local terms energy: -181.740862 where: bonds (distance) C4'-P energy: -31.010 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -41.516 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -57.765 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: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -582.695562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.695562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.753601 (E_RNA) where: Base-Base interactions energy: -393.814 where: short stacking energy: -184.703 Base-Backbone interact. energy: -0.430 local terms energy: -188.509390 where: bonds (distance) C4'-P energy: -34.493 bonds (distance) P-C4' energy: -32.867 flat angles C4'-P-C4' energy: -36.788 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -56.124 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: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -592.211888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.211888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.355425 (E_RNA) where: Base-Base interactions energy: -411.485 where: short stacking energy: -185.194 Base-Backbone interact. energy: -0.639 local terms energy: -180.231287 where: bonds (distance) C4'-P energy: -39.045 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -37.661 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -52.872 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: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -563.675136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.675136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.896121 (E_RNA) where: Base-Base interactions energy: -390.004 where: short stacking energy: -175.106 Base-Backbone interact. energy: -1.072 local terms energy: -172.819756 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -38.174 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -51.801 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: 3 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -523.566592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.566592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.327285 (E_RNA) where: Base-Base interactions energy: -363.614 where: short stacking energy: -159.780 Base-Backbone interact. energy: -2.374 local terms energy: -158.339813 where: bonds (distance) C4'-P energy: -30.964 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -50.046 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: 5 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -345.720296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.720296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.802549 (E_RNA) where: Base-Base interactions energy: -214.472 where: short stacking energy: -108.460 Base-Backbone interact. energy: 2.561 local terms energy: -133.891533 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -35.596 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -25.203 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -351.385177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.385177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.867672 (E_RNA) where: Base-Base interactions energy: -224.801 where: short stacking energy: -117.341 Base-Backbone interact. energy: -0.241 local terms energy: -126.825909 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -33.534 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -26.595 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: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -322.740932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.740932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.741844 (E_RNA) where: Base-Base interactions energy: -212.310 where: short stacking energy: -98.774 Base-Backbone interact. energy: -1.260 local terms energy: -113.171814 where: bonds (distance) C4'-P energy: -29.930 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -9.780 tors. eta vs tors. theta energy: -20.467 Dist. restrs. and SS energy: 4.001 (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: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -626.096026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.096026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.238558 (E_RNA) where: Base-Base interactions energy: -438.313 where: short stacking energy: -197.735 Base-Backbone interact. energy: -0.884 local terms energy: -187.042098 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -34.884 flat angles C4'-P-C4' energy: -40.684 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: -57.446 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: 94 Temperature: 0.950000 Total energy: -627.778160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.778160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.778160 (E_RNA) where: Base-Base interactions energy: -443.071 where: short stacking energy: -189.295 Base-Backbone interact. energy: -0.104 local terms energy: -184.603266 where: bonds (distance) C4'-P energy: -33.439 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -40.387 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -53.925 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -591.263927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.263927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.349827 (E_RNA) where: Base-Base interactions energy: -411.919 where: short stacking energy: -187.665 Base-Backbone interact. energy: -0.037 local terms energy: -179.394029 where: bonds (distance) C4'-P energy: -37.051 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -36.468 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -53.941 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -584.615596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.615596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.707551 (E_RNA) where: Base-Base interactions energy: -405.016 where: short stacking energy: -181.170 Base-Backbone interact. energy: -0.246 local terms energy: -179.445892 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -37.716 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -56.093 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: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -590.008360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.008360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.103391 (E_RNA) where: Base-Base interactions energy: -413.573 where: short stacking energy: -182.430 Base-Backbone interact. energy: -0.171 local terms energy: -176.359791 where: bonds (distance) C4'-P energy: -32.558 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -38.007 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -53.463 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: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -555.480351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.480351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.516229 (E_RNA) where: Base-Base interactions energy: -388.208 where: short stacking energy: -169.163 Base-Backbone interact. energy: -0.041 local terms energy: -167.266739 where: bonds (distance) C4'-P energy: -36.107 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -37.136 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -50.688 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: 94 Temperature: 1.200000 Total energy: -495.920517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.920517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.031310 (E_RNA) where: Base-Base interactions energy: -350.520 where: short stacking energy: -154.617 Base-Backbone interact. energy: -1.269 local terms energy: -144.242350 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -37.531 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -42.163 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -364.032419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.032419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.369486 (E_RNA) where: Base-Base interactions energy: -233.886 where: short stacking energy: -110.906 Base-Backbone interact. energy: -1.395 local terms energy: -129.088782 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -36.442 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -23.963 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -329.612039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.612039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.766568 (E_RNA) where: Base-Base interactions energy: -207.897 where: short stacking energy: -96.921 Base-Backbone interact. energy: -0.256 local terms energy: -121.613441 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -18.102 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: 94 Temperature: 1.350000 Total energy: -329.885463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.885463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.057871 (E_RNA) where: Base-Base interactions energy: -199.665 where: short stacking energy: -89.022 Base-Backbone interact. energy: 2.548 local terms energy: -132.941277 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -39.639 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -22.426 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -636.457356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.457356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.483355 (E_RNA) where: Base-Base interactions energy: -441.238 where: short stacking energy: -190.607 Base-Backbone interact. energy: -0.515 local terms energy: -194.730841 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -38.157 flat angles C4'-P-C4' energy: -38.966 flat angles P-C4'-P energy: -33.010 tors. eta vs tors. theta energy: -56.635 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: 95 Temperature: 0.950000 Total energy: -617.244426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.244426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.445054 (E_RNA) where: Base-Base interactions energy: -423.557 where: short stacking energy: -180.443 Base-Backbone interact. energy: -0.302 local terms energy: -193.586388 where: bonds (distance) C4'-P energy: -35.782 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -40.344 flat angles P-C4'-P energy: -29.532 tors. eta vs tors. theta energy: -56.030 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -592.063325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.063325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.063689 (E_RNA) where: Base-Base interactions energy: -407.741 where: short stacking energy: -192.548 Base-Backbone interact. energy: -1.127 local terms energy: -183.195459 where: bonds (distance) C4'-P energy: -32.357 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -42.527 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -58.817 Dist. restrs. and SS energy: 0.000 (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: 95 Temperature: 1.050000 Total energy: -597.084085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.084085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.665481 (E_RNA) where: Base-Base interactions energy: -406.294 where: short stacking energy: -177.809 Base-Backbone interact. energy: -1.022 local terms energy: -190.349665 where: bonds (distance) C4'-P energy: -36.565 bonds (distance) P-C4' energy: -34.721 flat angles C4'-P-C4' energy: -39.164 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -52.920 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -583.131050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.131050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.251428 (E_RNA) where: Base-Base interactions energy: -404.783 where: short stacking energy: -182.597 Base-Backbone interact. energy: -0.003 local terms energy: -178.465978 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -35.423 flat angles C4'-P-C4' energy: -36.488 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -54.350 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -573.744498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.744498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.213431 (E_RNA) where: Base-Base interactions energy: -395.409 where: short stacking energy: -180.833 Base-Backbone interact. energy: -0.290 local terms energy: -178.514052 where: bonds (distance) C4'-P energy: -31.995 bonds (distance) P-C4' energy: -35.621 flat angles C4'-P-C4' energy: -38.698 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -54.698 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -502.293697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.293697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.482595 (E_RNA) where: Base-Base interactions energy: -346.226 where: short stacking energy: -159.223 Base-Backbone interact. energy: -0.820 local terms energy: -155.436734 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -40.139 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: 7 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -344.646865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.646865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.352028 (E_RNA) where: Base-Base interactions energy: -233.873 where: short stacking energy: -114.899 Base-Backbone interact. energy: -0.001 local terms energy: -111.477831 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -23.919 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -361.565059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.565059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.708230 (E_RNA) where: Base-Base interactions energy: -238.684 where: short stacking energy: -103.829 Base-Backbone interact. energy: -0.601 local terms energy: -122.423309 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -22.875 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: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -338.082489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.082489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.170522 (E_RNA) where: Base-Base interactions energy: -218.457 where: short stacking energy: -109.064 Base-Backbone interact. energy: -0.385 local terms energy: -119.329312 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -31.109 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: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -636.861928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.861928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.884370 (E_RNA) where: Base-Base interactions energy: -446.881 where: short stacking energy: -195.696 Base-Backbone interact. energy: -0.095 local terms energy: -189.908433 where: bonds (distance) C4'-P energy: -32.852 bonds (distance) P-C4' energy: -34.520 flat angles C4'-P-C4' energy: -37.708 flat angles P-C4'-P energy: -29.289 tors. eta vs tors. theta energy: -55.539 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: 6 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -627.474079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.474079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.553575 (E_RNA) where: Base-Base interactions energy: -446.572 where: short stacking energy: -198.433 Base-Backbone interact. energy: -0.289 local terms energy: -180.692477 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -38.602 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -56.168 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: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -594.549681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.549681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.604307 (E_RNA) where: Base-Base interactions energy: -406.767 where: short stacking energy: -188.001 Base-Backbone interact. energy: -0.100 local terms energy: -187.737752 where: bonds (distance) C4'-P energy: -32.269 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -38.011 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -59.908 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -602.568089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.568089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.816350 (E_RNA) where: Base-Base interactions energy: -424.244 where: short stacking energy: -190.942 Base-Backbone interact. energy: -0.140 local terms energy: -178.431899 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -36.518 flat angles C4'-P-C4' energy: -37.321 flat angles P-C4'-P energy: -30.111 tors. eta vs tors. theta energy: -53.682 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -585.173179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.173179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.492908 (E_RNA) where: Base-Base interactions energy: -411.625 where: short stacking energy: -190.202 Base-Backbone interact. energy: -0.028 local terms energy: -173.839810 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -56.163 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -558.216379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.216379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.663190 (E_RNA) where: Base-Base interactions energy: -388.529 where: short stacking energy: -174.513 Base-Backbone interact. energy: -0.624 local terms energy: -169.509639 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -53.776 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: 7, replica: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -501.684939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.684939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.000479 (E_RNA) where: Base-Base interactions energy: -349.609 where: short stacking energy: -158.083 Base-Backbone interact. energy: -0.812 local terms energy: -151.578984 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -35.715 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -40.658 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -330.827313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.827313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.069844 (E_RNA) where: Base-Base interactions energy: -199.567 where: short stacking energy: -107.245 Base-Backbone interact. energy: 2.459 local terms energy: -133.961700 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -24.915 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -358.354647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.354647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.657177 (E_RNA) where: Base-Base interactions energy: -228.246 where: short stacking energy: -117.093 Base-Backbone interact. energy: 1.536 local terms energy: -131.947079 where: bonds (distance) C4'-P energy: -30.245 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -24.573 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: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -364.379977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.379977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.926011 (E_RNA) where: Base-Base interactions energy: -244.240 where: short stacking energy: -110.404 Base-Backbone interact. energy: -0.779 local terms energy: -119.906809 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -23.636 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: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -624.870812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.870812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.947735 (E_RNA) where: Base-Base interactions energy: -442.594 where: short stacking energy: -189.656 Base-Backbone interact. energy: -0.076 local terms energy: -182.278101 where: bonds (distance) C4'-P energy: -35.361 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -38.958 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -54.806 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -610.706702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.706702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.753024 (E_RNA) where: Base-Base interactions energy: -421.962 where: short stacking energy: -183.722 Base-Backbone interact. energy: -0.090 local terms energy: -188.700569 where: bonds (distance) C4'-P energy: -35.242 bonds (distance) P-C4' energy: -34.039 flat angles C4'-P-C4' energy: -40.859 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -56.479 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -591.610097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.610097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.761718 (E_RNA) where: Base-Base interactions energy: -418.326 where: short stacking energy: -193.132 Base-Backbone interact. energy: -0.490 local terms energy: -172.946012 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -54.353 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: 4 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -606.579953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.579953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.616080 (E_RNA) where: Base-Base interactions energy: -432.904 where: short stacking energy: -190.808 Base-Backbone interact. energy: -0.186 local terms energy: -173.525766 where: bonds (distance) C4'-P energy: -33.811 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -38.024 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -50.589 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: 8 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -576.948610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.948610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.065474 (E_RNA) where: Base-Base interactions energy: -405.152 where: short stacking energy: -182.467 Base-Backbone interact. energy: -0.089 local terms energy: -171.824473 where: bonds (distance) C4'-P energy: -30.129 bonds (distance) P-C4' energy: -32.549 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -54.066 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: 97 Temperature: 1.150000 Total energy: -504.055959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.055959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.263585 (E_RNA) where: Base-Base interactions energy: -344.551 where: short stacking energy: -154.431 Base-Backbone interact. energy: -0.200 local terms energy: -159.512215 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -36.178 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -45.386 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -551.569355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.569355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.076929 (E_RNA) where: Base-Base interactions energy: -381.333 where: short stacking energy: -168.725 Base-Backbone interact. energy: -1.261 local terms energy: -169.482410 where: bonds (distance) C4'-P energy: -31.813 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -39.629 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -48.452 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: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -333.644763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.644763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.925046 (E_RNA) where: Base-Base interactions energy: -201.822 where: short stacking energy: -106.315 Base-Backbone interact. energy: -0.220 local terms energy: -131.883380 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -32.656 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -24.871 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -319.290659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.290659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.048709 (E_RNA) where: Base-Base interactions energy: -211.069 where: short stacking energy: -104.704 Base-Backbone interact. energy: -0.927 local terms energy: -108.052625 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -14.633 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -292.732352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.732352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.838948 (E_RNA) where: Base-Base interactions energy: -182.118 where: short stacking energy: -91.180 Base-Backbone interact. energy: 2.638 local terms energy: -113.358911 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -10.720 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -639.093738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.093738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.267823 (E_RNA) where: Base-Base interactions energy: -449.124 where: short stacking energy: -198.949 Base-Backbone interact. energy: 1.010 local terms energy: -191.153920 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -38.618 flat angles C4'-P-C4' energy: -39.925 flat angles P-C4'-P energy: -28.501 tors. eta vs tors. theta energy: -56.954 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: 98 Temperature: 0.950000 Total energy: -620.534123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.534123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.652481 (E_RNA) where: Base-Base interactions energy: -427.734 where: short stacking energy: -191.262 Base-Backbone interact. energy: 0.200 local terms energy: -193.117816 where: bonds (distance) C4'-P energy: -34.316 bonds (distance) P-C4' energy: -36.279 flat angles C4'-P-C4' energy: -42.577 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -55.075 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: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -605.405964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.405964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.435651 (E_RNA) where: Base-Base interactions energy: -422.065 where: short stacking energy: -170.595 Base-Backbone interact. energy: -0.667 local terms energy: -182.703730 where: bonds (distance) C4'-P energy: -37.666 bonds (distance) P-C4' energy: -35.467 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -49.715 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: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -581.542914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.542914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.798493 (E_RNA) where: Base-Base interactions energy: -402.508 where: short stacking energy: -173.379 Base-Backbone interact. energy: -0.790 local terms energy: -178.500053 where: bonds (distance) C4'-P energy: -34.875 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -59.161 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: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -573.909192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.909192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.961846 (E_RNA) where: Base-Base interactions energy: -400.989 where: short stacking energy: -172.122 Base-Backbone interact. energy: -0.641 local terms energy: -172.332112 where: bonds (distance) C4'-P energy: -29.677 bonds (distance) P-C4' energy: -33.336 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -54.338 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: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -508.067984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.067984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.246624 (E_RNA) where: Base-Base interactions energy: -354.479 where: short stacking energy: -154.854 Base-Backbone interact. energy: -1.335 local terms energy: -152.432034 where: bonds (distance) C4'-P energy: -31.607 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -41.283 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -528.343501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.343501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.537027 (E_RNA) where: Base-Base interactions energy: -369.660 where: short stacking energy: -173.600 Base-Backbone interact. energy: -0.027 local terms energy: -158.850427 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -347.132962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.132962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.152093 (E_RNA) where: Base-Base interactions energy: -222.248 where: short stacking energy: -101.592 Base-Backbone interact. energy: -0.237 local terms energy: -124.667946 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -24.677 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -355.747574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.747574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.824584 (E_RNA) where: Base-Base interactions energy: -247.452 where: short stacking energy: -107.549 Base-Backbone interact. energy: -0.951 local terms energy: -107.422429 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -15.904 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: 98 Temperature: 1.350000 Total energy: -323.273034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.273034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.508057 (E_RNA) where: Base-Base interactions energy: -206.297 where: short stacking energy: -113.899 Base-Backbone interact. energy: 1.309 local terms energy: -118.520047 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -35.134 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -23.265 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: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -635.118025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.118025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.332158 (E_RNA) where: Base-Base interactions energy: -447.536 where: short stacking energy: -195.485 Base-Backbone interact. energy: -0.016 local terms energy: -187.779722 where: bonds (distance) C4'-P energy: -32.920 bonds (distance) P-C4' energy: -34.195 flat angles C4'-P-C4' energy: -38.713 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -52.690 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -619.560171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.560171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.666418 (E_RNA) where: Base-Base interactions energy: -429.953 where: short stacking energy: -188.193 Base-Backbone interact. energy: -0.322 local terms energy: -189.391612 where: bonds (distance) C4'-P energy: -31.856 bonds (distance) P-C4' energy: -39.537 flat angles C4'-P-C4' energy: -37.953 flat angles P-C4'-P energy: -30.555 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -605.348023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.348023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.576114 (E_RNA) where: Base-Base interactions energy: -424.917 where: short stacking energy: -189.032 Base-Backbone interact. energy: -0.451 local terms energy: -180.208455 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -33.581 flat angles C4'-P-C4' energy: -37.518 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -52.020 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: 8 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -576.392746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.392746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.576802 (E_RNA) where: Base-Base interactions energy: -390.477 where: short stacking energy: -180.917 Base-Backbone interact. energy: -0.003 local terms energy: -186.096643 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -34.375 flat angles C4'-P-C4' energy: -37.109 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -56.704 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: 99 Temperature: 1.100000 Total energy: -576.177832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.177832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.436595 (E_RNA) where: Base-Base interactions energy: -398.838 where: short stacking energy: -175.668 Base-Backbone interact. energy: -1.066 local terms energy: -176.532428 where: bonds (distance) C4'-P energy: -31.938 bonds (distance) P-C4' energy: -34.251 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -54.150 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -537.494705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.494705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.608464 (E_RNA) where: Base-Base interactions energy: -375.736 where: short stacking energy: -169.965 Base-Backbone interact. energy: 0.567 local terms energy: -162.439897 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -37.780 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -52.767 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -481.951574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.951574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.300278 (E_RNA) where: Base-Base interactions energy: -332.447 where: short stacking energy: -146.027 Base-Backbone interact. energy: -1.321 local terms energy: -148.532547 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -33.404 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -41.539 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -345.816758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.816758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.123851 (E_RNA) where: Base-Base interactions energy: -227.041 where: short stacking energy: -113.919 Base-Backbone interact. energy: 0.499 local terms energy: -119.581685 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -19.813 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -330.452567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.452567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.779377 (E_RNA) where: Base-Base interactions energy: -203.227 where: short stacking energy: -114.209 Base-Backbone interact. energy: 1.108 local terms energy: -128.660162 where: bonds (distance) C4'-P energy: -33.133 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -20.495 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: 5 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -338.410932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.410932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.625628 (E_RNA) where: Base-Base interactions energy: -218.059 where: short stacking energy: -117.057 Base-Backbone interact. energy: 0.726 local terms energy: -121.292810 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -37.174 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -19.097 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -629.432708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.432708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.880951 (E_RNA) where: Base-Base interactions energy: -438.654 where: short stacking energy: -187.838 Base-Backbone interact. energy: -0.638 local terms energy: -190.589434 where: bonds (distance) C4'-P energy: -33.676 bonds (distance) P-C4' energy: -39.023 flat angles C4'-P-C4' energy: -39.915 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -51.927 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -614.033954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.033954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.294230 (E_RNA) where: Base-Base interactions energy: -433.345 where: short stacking energy: -194.927 Base-Backbone interact. energy: -0.229 local terms energy: -180.720042 where: bonds (distance) C4'-P energy: -34.708 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -38.063 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -54.267 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -609.308894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.308894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.635711 (E_RNA) where: Base-Base interactions energy: -422.642 where: short stacking energy: -182.741 Base-Backbone interact. energy: -0.036 local terms energy: -186.958308 where: bonds (distance) C4'-P energy: -33.821 bonds (distance) P-C4' energy: -35.648 flat angles C4'-P-C4' energy: -36.240 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -54.377 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: 4, replica: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -552.875080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.875080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.060636 (E_RNA) where: Base-Base interactions energy: -387.103 where: short stacking energy: -163.130 Base-Backbone interact. energy: -0.251 local terms energy: -165.706445 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -31.800 flat angles C4'-P-C4' energy: -37.587 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -556.504625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.504625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.578432 (E_RNA) where: Base-Base interactions energy: -385.810 where: short stacking energy: -164.749 Base-Backbone interact. energy: -0.782 local terms energy: -169.986658 where: bonds (distance) C4'-P energy: -33.375 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -35.530 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -44.359 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: 100 Temperature: 1.150000 Total energy: -559.421779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.421779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.442817 (E_RNA) where: Base-Base interactions energy: -388.468 where: short stacking energy: -184.190 Base-Backbone interact. energy: -0.104 local terms energy: -170.870599 where: bonds (distance) C4'-P energy: -32.054 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -53.842 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -463.739455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.739455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.744236 (E_RNA) where: Base-Base interactions energy: -313.988 where: short stacking energy: -135.620 Base-Backbone interact. energy: -0.101 local terms energy: -149.655079 where: bonds (distance) C4'-P energy: -30.604 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -36.935 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -347.987661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.987661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.151580 (E_RNA) where: Base-Base interactions energy: -229.308 where: short stacking energy: -127.349 Base-Backbone interact. energy: -0.292 local terms energy: -118.550791 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -29.403 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: 5 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -374.195297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.195297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.207421 (E_RNA) where: Base-Base interactions energy: -257.442 where: short stacking energy: -119.314 Base-Backbone interact. energy: -0.781 local terms energy: -115.984542 where: bonds (distance) C4'-P energy: -15.851 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -23.944 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -322.619981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.619981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.935042 (E_RNA) where: Base-Base interactions energy: -196.982 where: short stacking energy: -105.357 Base-Backbone interact. energy: -0.498 local terms energy: -125.454499 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -20.759 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -631.749398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.749398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.792996 (E_RNA) where: Base-Base interactions energy: -446.104 where: short stacking energy: -190.163 Base-Backbone interact. energy: -0.010 local terms energy: -185.678560 where: bonds (distance) C4'-P energy: -32.332 bonds (distance) P-C4' energy: -32.825 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -31.638 tors. eta vs tors. theta energy: -55.935 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: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -620.695527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.695527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.765038 (E_RNA) where: Base-Base interactions energy: -442.778 where: short stacking energy: -189.540 Base-Backbone interact. energy: -0.304 local terms energy: -177.682847 where: bonds (distance) C4'-P energy: -34.248 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -36.058 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -49.649 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: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -624.000045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.000045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.047627 (E_RNA) where: Base-Base interactions energy: -443.146 where: short stacking energy: -191.806 Base-Backbone interact. energy: -0.930 local terms energy: -179.971317 where: bonds (distance) C4'-P energy: -38.524 bonds (distance) P-C4' energy: -32.007 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -54.371 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: 4, replica: 9 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -566.426185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.426185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.602165 (E_RNA) where: Base-Base interactions energy: -393.979 where: short stacking energy: -166.435 Base-Backbone interact. energy: -0.350 local terms energy: -172.272318 where: bonds (distance) C4'-P energy: -31.502 bonds (distance) P-C4' energy: -34.357 flat angles C4'-P-C4' energy: -34.851 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -46.924 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -569.828388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.828388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.942476 (E_RNA) where: Base-Base interactions energy: -393.800 where: short stacking energy: -181.419 Base-Backbone interact. energy: -0.866 local terms energy: -175.276039 where: bonds (distance) C4'-P energy: -30.683 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -36.695 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -57.879 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -576.515638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.515638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.721370 (E_RNA) where: Base-Base interactions energy: -405.753 where: short stacking energy: -188.344 Base-Backbone interact. energy: -0.080 local terms energy: -170.888662 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -38.850 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -56.383 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -473.536855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.536855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.827816 (E_RNA) where: Base-Base interactions energy: -325.184 where: short stacking energy: -138.529 Base-Backbone interact. energy: 0.989 local terms energy: -149.632529 where: bonds (distance) C4'-P energy: -31.147 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -34.099 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -387.600449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.600449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.168970 (E_RNA) where: Base-Base interactions energy: -240.141 where: short stacking energy: -114.744 Base-Backbone interact. energy: 0.223 local terms energy: -148.251098 where: bonds (distance) C4'-P energy: -31.514 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -35.112 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -30.672 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: 9, replica: 5 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -335.019434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.019434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.444534 (E_RNA) where: Base-Base interactions energy: -213.701 where: short stacking energy: -107.073 Base-Backbone interact. energy: 2.671 local terms energy: -124.414451 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -24.946 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -316.495755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.495755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.521124 (E_RNA) where: Base-Base interactions energy: -196.112 where: short stacking energy: -100.809 Base-Backbone interact. energy: -0.104 local terms energy: -120.305444 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -19.791 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: 1, replica: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -635.766144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.766144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.926824 (E_RNA) where: Base-Base interactions energy: -442.129 where: short stacking energy: -195.905 Base-Backbone interact. energy: -0.578 local terms energy: -193.218902 where: bonds (distance) C4'-P energy: -34.049 bonds (distance) P-C4' energy: -32.960 flat angles C4'-P-C4' energy: -38.867 flat angles P-C4'-P energy: -29.663 tors. eta vs tors. theta energy: -57.679 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -623.630088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.630088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.673245 (E_RNA) where: Base-Base interactions energy: -431.219 where: short stacking energy: -183.696 Base-Backbone interact. energy: -0.605 local terms energy: -191.849068 where: bonds (distance) C4'-P energy: -35.431 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -40.512 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -54.787 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: 102 Temperature: 1.000000 Total energy: -613.133097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.133097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.482187 (E_RNA) where: Base-Base interactions energy: -427.306 where: short stacking energy: -186.276 Base-Backbone interact. energy: -0.306 local terms energy: -185.869543 where: bonds (distance) C4'-P energy: -31.303 bonds (distance) P-C4' energy: -39.837 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -29.224 tors. eta vs tors. theta energy: -52.929 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -553.250748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.250748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.445129 (E_RNA) where: Base-Base interactions energy: -386.156 where: short stacking energy: -174.237 Base-Backbone interact. energy: -0.424 local terms energy: -166.865415 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -36.050 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -569.355909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.355909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.962416 (E_RNA) where: Base-Base interactions energy: -408.306 where: short stacking energy: -171.892 Base-Backbone interact. energy: -0.579 local terms energy: -161.077151 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -52.825 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: 6, replica: 8 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -556.780658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.780658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.788827 (E_RNA) where: Base-Base interactions energy: -382.643 where: short stacking energy: -172.124 Base-Backbone interact. energy: -0.058 local terms energy: -174.088015 where: bonds (distance) C4'-P energy: -33.775 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -51.524 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -453.983877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.983877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.194095 (E_RNA) where: Base-Base interactions energy: -314.039 where: short stacking energy: -140.527 Base-Backbone interact. energy: 1.607 local terms energy: -141.761772 where: bonds (distance) C4'-P energy: -30.505 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -39.018 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: 7 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -387.833588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.833588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.215599 (E_RNA) where: Base-Base interactions energy: -261.725 where: short stacking energy: -120.889 Base-Backbone interact. energy: -0.768 local terms energy: -125.723152 where: bonds (distance) C4'-P energy: -34.271 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -27.366 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -345.253190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.253190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.662513 (E_RNA) where: Base-Base interactions energy: -214.879 where: short stacking energy: -102.817 Base-Backbone interact. energy: -0.706 local terms energy: -130.077979 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -35.609 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -15.512 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: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -305.437665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.437665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.649944 (E_RNA) where: Base-Base interactions energy: -195.976 where: short stacking energy: -92.317 Base-Backbone interact. energy: -0.478 local terms energy: -109.195263 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -16.937 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: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -612.770515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.770515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.838461 (E_RNA) where: Base-Base interactions energy: -441.252 where: short stacking energy: -198.932 Base-Backbone interact. energy: -0.144 local terms energy: -171.442089 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -39.971 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -55.325 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -627.988166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.988166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.176858 (E_RNA) where: Base-Base interactions energy: -443.450 where: short stacking energy: -195.415 Base-Backbone interact. energy: -0.044 local terms energy: -184.683392 where: bonds (distance) C4'-P energy: -33.639 bonds (distance) P-C4' energy: -35.435 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -55.380 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -607.182950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.182950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.265218 (E_RNA) where: Base-Base interactions energy: -427.546 where: short stacking energy: -186.837 Base-Backbone interact. energy: -0.924 local terms energy: -178.795528 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -31.859 tors. eta vs tors. theta energy: -54.513 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: 103 Temperature: 1.050000 Total energy: -582.302794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.302794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.323320 (E_RNA) where: Base-Base interactions energy: -412.229 where: short stacking energy: -184.695 Base-Backbone interact. energy: -0.324 local terms energy: -169.770495 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -33.238 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -56.225 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -557.427946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.427946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.725767 (E_RNA) where: Base-Base interactions energy: -388.952 where: short stacking energy: -170.688 Base-Backbone interact. energy: -1.253 local terms energy: -167.521029 where: bonds (distance) C4'-P energy: -34.068 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -50.453 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: 8 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -559.049520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.049520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.301549 (E_RNA) where: Base-Base interactions energy: -392.039 where: short stacking energy: -170.902 Base-Backbone interact. energy: -0.010 local terms energy: -167.253342 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -36.287 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -53.212 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: 7, replica: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -461.773233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.773233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.916596 (E_RNA) where: Base-Base interactions energy: -326.671 where: short stacking energy: -144.311 Base-Backbone interact. energy: -0.664 local terms energy: -134.581877 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -37.012 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: 7 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -360.759626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.759626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.912871 (E_RNA) where: Base-Base interactions energy: -248.872 where: short stacking energy: -109.109 Base-Backbone interact. energy: -0.699 local terms energy: -111.342154 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -25.789 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: 5 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -359.206843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.206843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.493209 (E_RNA) where: Base-Base interactions energy: -223.973 where: short stacking energy: -113.820 Base-Backbone interact. energy: -0.575 local terms energy: -134.945651 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -35.341 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -24.352 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: 103 Temperature: 1.350000 Total energy: -320.492629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.492629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.783451 (E_RNA) where: Base-Base interactions energy: -196.532 where: short stacking energy: -95.216 Base-Backbone interact. energy: -0.217 local terms energy: -124.033706 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -32.897 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -19.117 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: 1, replica: 6 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -639.006193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.006193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.101372 (E_RNA) where: Base-Base interactions energy: -453.939 where: short stacking energy: -193.650 Base-Backbone interact. energy: -0.751 local terms energy: -184.411418 where: bonds (distance) C4'-P energy: -31.179 bonds (distance) P-C4' energy: -38.503 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -53.324 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -616.382400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.382400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.426177 (E_RNA) where: Base-Base interactions energy: -427.748 where: short stacking energy: -196.725 Base-Backbone interact. energy: -0.272 local terms energy: -188.406707 where: bonds (distance) C4'-P energy: -34.977 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -41.118 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -53.781 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: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -604.721530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.721530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.788212 (E_RNA) where: Base-Base interactions energy: -436.956 where: short stacking energy: -195.549 Base-Backbone interact. energy: -0.026 local terms energy: -167.805756 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -52.748 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: 104 Temperature: 1.050000 Total energy: -593.686234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.686234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.697691 (E_RNA) where: Base-Base interactions energy: -419.402 where: short stacking energy: -193.630 Base-Backbone interact. energy: -0.001 local terms energy: -174.295141 where: bonds (distance) C4'-P energy: -33.621 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -36.732 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -54.678 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: 104 Temperature: 1.100000 Total energy: -569.930503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.930503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.208098 (E_RNA) where: Base-Base interactions energy: -397.729 where: short stacking energy: -192.481 Base-Backbone interact. energy: -0.125 local terms energy: -172.354139 where: bonds (distance) C4'-P energy: -31.942 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -54.682 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -537.516070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.516070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.537744 (E_RNA) where: Base-Base interactions energy: -380.202 where: short stacking energy: -166.896 Base-Backbone interact. energy: -0.885 local terms energy: -156.449844 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -36.145 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -44.212 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -463.159653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.159653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.368011 (E_RNA) where: Base-Base interactions energy: -320.669 where: short stacking energy: -133.711 Base-Backbone interact. energy: -0.271 local terms energy: -142.428108 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -32.953 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -387.657204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.657204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.189235 (E_RNA) where: Base-Base interactions energy: -247.753 where: short stacking energy: -118.204 Base-Backbone interact. energy: -1.871 local terms energy: -138.564631 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -25.600 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -347.487088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.487088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.565984 (E_RNA) where: Base-Base interactions energy: -215.162 where: short stacking energy: -95.913 Base-Backbone interact. energy: -0.280 local terms energy: -132.124149 where: bonds (distance) C4'-P energy: -32.256 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -35.535 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -20.296 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: 104 Temperature: 1.350000 Total energy: -342.513625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.513625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.732072 (E_RNA) where: Base-Base interactions energy: -232.364 where: short stacking energy: -98.833 Base-Backbone interact. energy: 1.454 local terms energy: -111.822286 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -26.351 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: 6 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -631.437376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.437376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.596555 (E_RNA) where: Base-Base interactions energy: -436.665 where: short stacking energy: -198.702 Base-Backbone interact. energy: -0.077 local terms energy: -194.854740 where: bonds (distance) C4'-P energy: -29.789 bonds (distance) P-C4' energy: -34.795 flat angles C4'-P-C4' energy: -41.043 flat angles P-C4'-P energy: -35.060 tors. eta vs tors. theta energy: -54.168 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -631.225076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.225076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.248276 (E_RNA) where: Base-Base interactions energy: -442.869 where: short stacking energy: -202.007 Base-Backbone interact. energy: -0.877 local terms energy: -187.502673 where: bonds (distance) C4'-P energy: -35.349 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -38.926 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -56.226 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -616.420693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.420693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.549859 (E_RNA) where: Base-Base interactions energy: -429.782 where: short stacking energy: -200.932 Base-Backbone interact. energy: 3.248 local terms energy: -190.015935 where: bonds (distance) C4'-P energy: -32.292 bonds (distance) P-C4' energy: -36.233 flat angles C4'-P-C4' energy: -40.156 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -56.613 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: 105 Temperature: 1.050000 Total energy: -577.033035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.033035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.294259 (E_RNA) where: Base-Base interactions energy: -399.799 where: short stacking energy: -173.231 Base-Backbone interact. energy: -0.492 local terms energy: -177.002980 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -34.784 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -54.286 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: 2 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -574.270275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.270275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.733600 (E_RNA) where: Base-Base interactions energy: -402.420 where: short stacking energy: -194.249 Base-Backbone interact. energy: -0.010 local terms energy: -172.303470 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -27.932 tors. eta vs tors. theta energy: -52.418 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -527.753371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.753371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.926415 (E_RNA) where: Base-Base interactions energy: -374.162 where: short stacking energy: -157.653 Base-Backbone interact. energy: -0.551 local terms energy: -153.214159 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -49.787 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: 3 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -460.812540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.812540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.936470 (E_RNA) where: Base-Base interactions energy: -315.938 where: short stacking energy: -138.542 Base-Backbone interact. energy: -1.173 local terms energy: -143.825532 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -37.664 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -339.299843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.299843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.404182 (E_RNA) where: Base-Base interactions energy: -203.966 where: short stacking energy: -105.056 Base-Backbone interact. energy: -0.426 local terms energy: -135.012012 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -37.000 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -21.316 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -354.526297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.526297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.540547 (E_RNA) where: Base-Base interactions energy: -239.348 where: short stacking energy: -102.168 Base-Backbone interact. energy: -0.964 local terms energy: -114.228191 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: -20.039 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: 105 Temperature: 1.350000 Total energy: -330.567301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.567301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.715073 (E_RNA) where: Base-Base interactions energy: -209.744 where: short stacking energy: -113.531 Base-Backbone interact. energy: -0.883 local terms energy: -120.088444 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -35.537 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -22.162 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -626.650273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.650273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.696967 (E_RNA) where: Base-Base interactions energy: -453.422 where: short stacking energy: -196.850 Base-Backbone interact. energy: -0.153 local terms energy: -173.122055 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -34.584 flat angles C4'-P-C4' energy: -39.617 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -53.394 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: 6 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -628.013259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.013259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.060183 (E_RNA) where: Base-Base interactions energy: -431.468 where: short stacking energy: -193.752 Base-Backbone interact. energy: -0.042 local terms energy: -196.549832 where: bonds (distance) C4'-P energy: -36.744 bonds (distance) P-C4' energy: -38.449 flat angles C4'-P-C4' energy: -40.301 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -56.310 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -617.490376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.490376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.518746 (E_RNA) where: Base-Base interactions energy: -439.377 where: short stacking energy: -193.554 Base-Backbone interact. energy: -0.212 local terms energy: -177.929797 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -38.951 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -52.889 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -588.951039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.951039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.028449 (E_RNA) where: Base-Base interactions energy: -413.576 where: short stacking energy: -194.075 Base-Backbone interact. energy: -0.387 local terms energy: -175.065815 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -36.783 flat angles P-C4'-P energy: -31.415 tors. eta vs tors. theta energy: -55.201 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: 2 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -558.917209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.917209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.095572 (E_RNA) where: Base-Base interactions energy: -397.943 where: short stacking energy: -177.630 Base-Backbone interact. energy: -0.025 local terms energy: -161.127532 where: bonds (distance) C4'-P energy: -32.490 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -47.008 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -518.680867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.680867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.703715 (E_RNA) where: Base-Base interactions energy: -353.851 where: short stacking energy: -159.881 Base-Backbone interact. energy: -0.614 local terms energy: -164.239120 where: bonds (distance) C4'-P energy: -32.625 bonds (distance) P-C4' energy: -33.600 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -42.712 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -461.419207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.419207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.666440 (E_RNA) where: Base-Base interactions energy: -328.650 where: short stacking energy: -147.585 Base-Backbone interact. energy: -1.270 local terms energy: -131.746286 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -34.265 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -335.052174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.052174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.243729 (E_RNA) where: Base-Base interactions energy: -200.520 where: short stacking energy: -111.661 Base-Backbone interact. energy: -0.647 local terms energy: -134.076874 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -26.699 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: 5 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -333.073827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.073827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.184062 (E_RNA) where: Base-Base interactions energy: -212.399 where: short stacking energy: -113.911 Base-Backbone interact. energy: -0.259 local terms energy: -120.526223 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -20.296 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -348.467796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.467796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.607447 (E_RNA) where: Base-Base interactions energy: -223.144 where: short stacking energy: -111.903 Base-Backbone interact. energy: 0.372 local terms energy: -125.835039 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -29.567 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: 107 Temperature: 0.900000 Total energy: -639.758598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.758598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.806791 (E_RNA) where: Base-Base interactions energy: -444.754 where: short stacking energy: -202.916 Base-Backbone interact. energy: -0.796 local terms energy: -194.257238 where: bonds (distance) C4'-P energy: -35.594 bonds (distance) P-C4' energy: -37.395 flat angles C4'-P-C4' energy: -40.398 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -53.339 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -618.135381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.135381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.363559 (E_RNA) where: Base-Base interactions energy: -424.521 where: short stacking energy: -192.147 Base-Backbone interact. energy: -0.985 local terms energy: -192.857517 where: bonds (distance) C4'-P energy: -36.074 bonds (distance) P-C4' energy: -33.929 flat angles C4'-P-C4' energy: -38.198 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -57.117 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -619.688224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.688224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.017146 (E_RNA) where: Base-Base interactions energy: -434.096 where: short stacking energy: -186.094 Base-Backbone interact. energy: -0.312 local terms energy: -185.609064 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -40.985 flat angles P-C4'-P energy: -32.069 tors. eta vs tors. theta energy: -53.119 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -584.222955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.222955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.776972 (E_RNA) where: Base-Base interactions energy: -402.790 where: short stacking energy: -177.904 Base-Backbone interact. energy: -0.003 local terms energy: -181.983840 where: bonds (distance) C4'-P energy: -34.729 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -28.786 tors. eta vs tors. theta energy: -55.300 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: 5, replica: 2 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -580.266446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.266446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.309033 (E_RNA) where: Base-Base interactions energy: -400.686 where: short stacking energy: -196.159 Base-Backbone interact. energy: -0.404 local terms energy: -179.219406 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -58.003 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: 9 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -535.307820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.307820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.519463 (E_RNA) where: Base-Base interactions energy: -380.022 where: short stacking energy: -170.124 Base-Backbone interact. energy: -1.208 local terms energy: -154.288892 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -47.343 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -455.036401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.036401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.393799 (E_RNA) where: Base-Base interactions energy: -310.674 where: short stacking energy: -134.775 Base-Backbone interact. energy: -0.823 local terms energy: -143.896930 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -33.556 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: 107 Temperature: 1.250000 Total energy: -323.711620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.711620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.863473 (E_RNA) where: Base-Base interactions energy: -198.254 where: short stacking energy: -112.651 Base-Backbone interact. energy: -1.115 local terms energy: -124.494761 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -26.452 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -335.436059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.436059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.728274 (E_RNA) where: Base-Base interactions energy: -215.449 where: short stacking energy: -114.241 Base-Backbone interact. energy: -0.712 local terms energy: -119.567500 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -18.358 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: 7 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -342.607586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.607586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.702086 (E_RNA) where: Base-Base interactions energy: -210.278 where: short stacking energy: -108.691 Base-Backbone interact. energy: -0.414 local terms energy: -132.010832 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -24.263 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: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -632.127331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.127331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.216532 (E_RNA) where: Base-Base interactions energy: -445.535 where: short stacking energy: -189.862 Base-Backbone interact. energy: -0.803 local terms energy: -185.878283 where: bonds (distance) C4'-P energy: -31.291 bonds (distance) P-C4' energy: -38.228 flat angles C4'-P-C4' energy: -38.762 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -51.262 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -620.006871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.006871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.082943 (E_RNA) where: Base-Base interactions energy: -443.370 where: short stacking energy: -194.993 Base-Backbone interact. energy: 0.834 local terms energy: -177.546525 where: bonds (distance) C4'-P energy: -31.900 bonds (distance) P-C4' energy: -33.518 flat angles C4'-P-C4' energy: -35.724 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -52.189 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: 108 Temperature: 1.000000 Total energy: -618.148839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.148839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.397938 (E_RNA) where: Base-Base interactions energy: -444.319 where: short stacking energy: -190.877 Base-Backbone interact. energy: -0.065 local terms energy: -174.014054 where: bonds (distance) C4'-P energy: -31.448 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -35.727 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -52.596 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: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -585.987655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.987655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.041387 (E_RNA) where: Base-Base interactions energy: -406.769 where: short stacking energy: -183.123 Base-Backbone interact. energy: -0.222 local terms energy: -179.051169 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -38.769 flat angles P-C4'-P energy: -28.805 tors. eta vs tors. theta energy: -58.268 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: 108 Temperature: 1.100000 Total energy: -576.411286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.411286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.470871 (E_RNA) where: Base-Base interactions energy: -401.517 where: short stacking energy: -191.698 Base-Backbone interact. energy: -0.157 local terms energy: -174.796757 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -32.057 flat angles C4'-P-C4' energy: -35.338 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -53.381 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -544.141996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.141996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.214788 (E_RNA) where: Base-Base interactions energy: -383.485 where: short stacking energy: -170.465 Base-Backbone interact. energy: -0.011 local terms energy: -160.718710 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -46.649 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -451.261090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.261090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.524911 (E_RNA) where: Base-Base interactions energy: -304.647 where: short stacking energy: -141.705 Base-Backbone interact. energy: -0.454 local terms energy: -146.424659 where: bonds (distance) C4'-P energy: -36.372 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -34.831 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: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -315.906536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.906536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.906536 (E_RNA) where: Base-Base interactions energy: -193.623 where: short stacking energy: -99.325 Base-Backbone interact. energy: -0.359 local terms energy: -121.925488 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -19.119 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -338.681697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.681697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.052124 (E_RNA) where: Base-Base interactions energy: -222.264 where: short stacking energy: -107.326 Base-Backbone interact. energy: -0.684 local terms energy: -116.104405 where: bonds (distance) C4'-P energy: -30.236 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -25.121 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: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -304.964831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.964831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.549863 (E_RNA) where: Base-Base interactions energy: -184.788 where: short stacking energy: -102.324 Base-Backbone interact. energy: -0.246 local terms energy: -120.515168 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -20.781 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -624.723180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.723180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.763638 (E_RNA) where: Base-Base interactions energy: -435.775 where: short stacking energy: -193.187 Base-Backbone interact. energy: -0.060 local terms energy: -188.929274 where: bonds (distance) C4'-P energy: -33.838 bonds (distance) P-C4' energy: -37.158 flat angles C4'-P-C4' energy: -38.199 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -52.687 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -639.475139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.475139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.544246 (E_RNA) where: Base-Base interactions energy: -446.586 where: short stacking energy: -200.122 Base-Backbone interact. energy: -0.024 local terms energy: -192.934273 where: bonds (distance) C4'-P energy: -37.053 bonds (distance) P-C4' energy: -36.689 flat angles C4'-P-C4' energy: -37.532 flat angles P-C4'-P energy: -31.280 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -612.288386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.288386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.435199 (E_RNA) where: Base-Base interactions energy: -422.842 where: short stacking energy: -187.362 Base-Backbone interact. energy: -0.990 local terms energy: -188.603615 where: bonds (distance) C4'-P energy: -32.898 bonds (distance) P-C4' energy: -33.814 flat angles C4'-P-C4' energy: -41.135 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -54.157 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -593.294931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.294931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.724968 (E_RNA) where: Base-Base interactions energy: -410.733 where: short stacking energy: -183.846 Base-Backbone interact. energy: -0.195 local terms energy: -182.797215 where: bonds (distance) C4'-P energy: -32.364 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -56.808 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: 5, replica: 2 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -570.783896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.783896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.176008 (E_RNA) where: Base-Base interactions energy: -391.028 where: short stacking energy: -178.039 Base-Backbone interact. energy: -1.091 local terms energy: -179.057200 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -35.189 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -56.367 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -546.137302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.137302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.409588 (E_RNA) where: Base-Base interactions energy: -379.192 where: short stacking energy: -167.989 Base-Backbone interact. energy: -0.837 local terms energy: -166.380965 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -36.120 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -51.552 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -438.515593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.515593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.621473 (E_RNA) where: Base-Base interactions energy: -305.247 where: short stacking energy: -143.733 Base-Backbone interact. energy: 1.546 local terms energy: -134.920005 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -32.677 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -35.672 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -328.180011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.180011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.631850 (E_RNA) where: Base-Base interactions energy: -216.262 where: short stacking energy: -105.282 Base-Backbone interact. energy: 0.535 local terms energy: -112.904753 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -17.519 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: 9, replica: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -380.408456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.408456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.030195 (E_RNA) where: Base-Base interactions energy: -232.847 where: short stacking energy: -117.153 Base-Backbone interact. energy: -0.594 local terms energy: -147.589374 where: bonds (distance) C4'-P energy: -32.629 bonds (distance) P-C4' energy: -32.708 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -24.883 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: 10, replica: 5 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -298.293766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.293766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.436016 (E_RNA) where: Base-Base interactions energy: -176.482 where: short stacking energy: -90.021 Base-Backbone interact. energy: -0.551 local terms energy: -121.402452 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -13.923 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -634.809231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.809231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.863360 (E_RNA) where: Base-Base interactions energy: -436.395 where: short stacking energy: -197.332 Base-Backbone interact. energy: -0.213 local terms energy: -198.255257 where: bonds (distance) C4'-P energy: -33.970 bonds (distance) P-C4' energy: -34.945 flat angles C4'-P-C4' energy: -42.886 flat angles P-C4'-P energy: -31.183 tors. eta vs tors. theta energy: -55.272 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -625.577916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.577916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.657277 (E_RNA) where: Base-Base interactions energy: -437.364 where: short stacking energy: -183.761 Base-Backbone interact. energy: -0.293 local terms energy: -188.000341 where: bonds (distance) C4'-P energy: -36.033 bonds (distance) P-C4' energy: -35.637 flat angles C4'-P-C4' energy: -38.829 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -53.758 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: 8 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -610.103457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.103457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.219252 (E_RNA) where: Base-Base interactions energy: -420.927 where: short stacking energy: -190.560 Base-Backbone interact. energy: -1.655 local terms energy: -187.637497 where: bonds (distance) C4'-P energy: -34.166 bonds (distance) P-C4' energy: -32.671 flat angles C4'-P-C4' energy: -37.998 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -57.519 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -596.595568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.595568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.694789 (E_RNA) where: Base-Base interactions energy: -431.588 where: short stacking energy: -185.820 Base-Backbone interact. energy: -0.054 local terms energy: -165.052445 where: bonds (distance) C4'-P energy: -33.196 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -54.116 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -552.906196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.906196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.033767 (E_RNA) where: Base-Base interactions energy: -391.419 where: short stacking energy: -179.544 Base-Backbone interact. energy: -0.945 local terms energy: -160.669766 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -544.844407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.844407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.077519 (E_RNA) where: Base-Base interactions energy: -367.289 where: short stacking energy: -167.896 Base-Backbone interact. energy: -0.219 local terms energy: -177.569315 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -35.251 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -50.683 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: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -443.967127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.967127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.291036 (E_RNA) where: Base-Base interactions energy: -288.964 where: short stacking energy: -130.732 Base-Backbone interact. energy: 0.407 local terms energy: -155.734100 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -38.756 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -335.033705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.033705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.368167 (E_RNA) where: Base-Base interactions energy: -202.066 where: short stacking energy: -111.610 Base-Backbone interact. energy: -0.280 local terms energy: -133.021589 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -32.494 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -23.402 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: 7 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -363.076913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.076913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.020644 (E_RNA) where: Base-Base interactions energy: -241.121 where: short stacking energy: -116.383 Base-Backbone interact. energy: 1.400 local terms energy: -124.299967 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -23.552 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -306.307056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.307056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.632051 (E_RNA) where: Base-Base interactions energy: -184.746 where: short stacking energy: -92.128 Base-Backbone interact. energy: -0.196 local terms energy: -121.690310 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -13.745 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: 111 Temperature: 0.900000 Total energy: -637.889609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.889609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.905450 (E_RNA) where: Base-Base interactions energy: -442.948 where: short stacking energy: -197.486 Base-Backbone interact. energy: -0.011 local terms energy: -194.946534 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -35.552 flat angles C4'-P-C4' energy: -43.451 flat angles P-C4'-P energy: -31.486 tors. eta vs tors. theta energy: -54.774 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -598.289419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.289419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.428302 (E_RNA) where: Base-Base interactions energy: -409.202 where: short stacking energy: -183.837 Base-Backbone interact. energy: -1.045 local terms energy: -188.180961 where: bonds (distance) C4'-P energy: -36.169 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -37.884 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: -57.883 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -621.752227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.752227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.763269 (E_RNA) where: Base-Base interactions energy: -440.731 where: short stacking energy: -183.497 Base-Backbone interact. energy: -0.329 local terms energy: -180.703147 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -34.560 flat angles C4'-P-C4' energy: -37.380 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -53.496 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -609.975782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.975782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.072508 (E_RNA) where: Base-Base interactions energy: -434.604 where: short stacking energy: -191.284 Base-Backbone interact. energy: -0.289 local terms energy: -175.179503 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -38.597 flat angles P-C4'-P energy: -30.407 tors. eta vs tors. theta energy: -52.097 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -568.540134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.540134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.652105 (E_RNA) where: Base-Base interactions energy: -401.270 where: short stacking energy: -173.243 Base-Backbone interact. energy: -0.048 local terms energy: -167.334601 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -36.248 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -46.939 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: 2 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -545.389862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.389862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.834466 (E_RNA) where: Base-Base interactions energy: -364.673 where: short stacking energy: -170.784 Base-Backbone interact. energy: -1.270 local terms energy: -179.891128 where: bonds (distance) C4'-P energy: -36.096 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -39.355 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -51.487 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -477.203594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.203594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.583099 (E_RNA) where: Base-Base interactions energy: -320.169 where: short stacking energy: -135.705 Base-Backbone interact. energy: -0.973 local terms energy: -156.441557 where: bonds (distance) C4'-P energy: -33.760 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -37.553 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: 7 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -368.348657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.348657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.399384 (E_RNA) where: Base-Base interactions energy: -253.922 where: short stacking energy: -118.180 Base-Backbone interact. energy: -0.827 local terms energy: -113.650043 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -34.452 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -22.094 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -315.497855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.497855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.965583 (E_RNA) where: Base-Base interactions energy: -200.970 where: short stacking energy: -111.712 Base-Backbone interact. energy: -0.974 local terms energy: -114.021548 where: bonds (distance) C4'-P energy: -31.239 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -16.354 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: 10, replica: 5 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -307.899343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.899343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.019326 (E_RNA) where: Base-Base interactions energy: -192.030 where: short stacking energy: -101.696 Base-Backbone interact. energy: -1.159 local terms energy: -114.831001 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -6.802 tors. eta vs tors. theta energy: -19.893 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: 1, replica: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -638.339103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.339103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.520100 (E_RNA) where: Base-Base interactions energy: -444.701 where: short stacking energy: -203.767 Base-Backbone interact. energy: -0.204 local terms energy: -193.615134 where: bonds (distance) C4'-P energy: -38.034 bonds (distance) P-C4' energy: -37.888 flat angles C4'-P-C4' energy: -39.541 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -55.524 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -607.972616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.972616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.126715 (E_RNA) where: Base-Base interactions energy: -410.102 where: short stacking energy: -181.146 Base-Backbone interact. energy: -1.209 local terms energy: -196.815006 where: bonds (distance) C4'-P energy: -34.832 bonds (distance) P-C4' energy: -37.645 flat angles C4'-P-C4' energy: -37.935 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -56.723 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: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -616.219994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.219994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.334899 (E_RNA) where: Base-Base interactions energy: -433.516 where: short stacking energy: -191.555 Base-Backbone interact. energy: -0.524 local terms energy: -182.295358 where: bonds (distance) C4'-P energy: -35.622 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -53.542 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: 1 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -600.131416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.131416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.181500 (E_RNA) where: Base-Base interactions energy: -425.277 where: short stacking energy: -181.957 Base-Backbone interact. energy: -0.689 local terms energy: -174.215277 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -38.959 flat angles P-C4'-P energy: -30.751 tors. eta vs tors. theta energy: -52.423 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: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -563.473649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.473649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.618709 (E_RNA) where: Base-Base interactions energy: -402.697 where: short stacking energy: -175.613 Base-Backbone interact. energy: 0.011 local terms energy: -160.932553 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -32.488 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -544.443107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.443107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.487795 (E_RNA) where: Base-Base interactions energy: -376.310 where: short stacking energy: -165.987 Base-Backbone interact. energy: -0.401 local terms energy: -167.776678 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -37.859 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -50.068 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: 3 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -480.898403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.898403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.161781 (E_RNA) where: Base-Base interactions energy: -311.243 where: short stacking energy: -141.989 Base-Backbone interact. energy: -0.236 local terms energy: -169.682673 where: bonds (distance) C4'-P energy: -32.616 bonds (distance) P-C4' energy: -36.374 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -39.344 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: 7 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -389.317369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.317369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.455569 (E_RNA) where: Base-Base interactions energy: -252.229 where: short stacking energy: -120.918 Base-Backbone interact. energy: -0.756 local terms energy: -136.470491 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -34.344 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -317.653918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.653918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.894109 (E_RNA) where: Base-Base interactions energy: -184.093 where: short stacking energy: -107.334 Base-Backbone interact. energy: 3.516 local terms energy: -137.317410 where: bonds (distance) C4'-P energy: -31.071 bonds (distance) P-C4' energy: -33.054 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -19.762 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: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -312.677895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.677895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.161996 (E_RNA) where: Base-Base interactions energy: -201.412 where: short stacking energy: -94.998 Base-Backbone interact. energy: -0.244 local terms energy: -111.506018 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -33.956 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -18.439 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: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -632.514422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.514422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.590222 (E_RNA) where: Base-Base interactions energy: -433.660 where: short stacking energy: -199.736 Base-Backbone interact. energy: -0.602 local terms energy: -198.327734 where: bonds (distance) C4'-P energy: -36.174 bonds (distance) P-C4' energy: -34.791 flat angles C4'-P-C4' energy: -44.154 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -56.655 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: 113 Temperature: 0.950000 Total energy: -616.374549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.374549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.524179 (E_RNA) where: Base-Base interactions energy: -429.119 where: short stacking energy: -194.294 Base-Backbone interact. energy: -1.640 local terms energy: -185.764570 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -36.514 flat angles C4'-P-C4' energy: -39.084 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: -52.290 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -591.867936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.867936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.030901 (E_RNA) where: Base-Base interactions energy: -413.837 where: short stacking energy: -186.768 Base-Backbone interact. energy: -0.003 local terms energy: -178.191239 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -39.206 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -56.668 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: 9 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -581.238459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.238459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.417964 (E_RNA) where: Base-Base interactions energy: -418.316 where: short stacking energy: -197.435 Base-Backbone interact. energy: -1.102 local terms energy: -161.999312 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -35.837 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -51.334 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: 1 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -587.656962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.656962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.764040 (E_RNA) where: Base-Base interactions energy: -426.579 where: short stacking energy: -191.811 Base-Backbone interact. energy: -0.500 local terms energy: -160.685411 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -52.098 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: 113 Temperature: 1.150000 Total energy: -541.656544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.656544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.818316 (E_RNA) where: Base-Base interactions energy: -375.548 where: short stacking energy: -153.202 Base-Backbone interact. energy: -0.081 local terms energy: -166.189674 where: bonds (distance) C4'-P energy: -34.143 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -35.204 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -518.541119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.541119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.801702 (E_RNA) where: Base-Base interactions energy: -357.299 where: short stacking energy: -160.963 Base-Backbone interact. energy: -0.030 local terms energy: -161.473092 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -39.132 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -45.087 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: 7 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -388.727682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.727682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.010771 (E_RNA) where: Base-Base interactions energy: -261.047 where: short stacking energy: -114.226 Base-Backbone interact. energy: -0.402 local terms energy: -127.561680 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -20.867 flat angles P-C4'-P energy: -29.779 tors. eta vs tors. theta energy: -25.568 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -345.994446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.994446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.206603 (E_RNA) where: Base-Base interactions energy: -204.853 where: short stacking energy: -112.878 Base-Backbone interact. energy: -0.124 local terms energy: -141.229662 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -27.047 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -312.752119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.752119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.145162 (E_RNA) where: Base-Base interactions energy: -190.517 where: short stacking energy: -98.127 Base-Backbone interact. energy: -0.675 local terms energy: -121.953503 where: bonds (distance) C4'-P energy: -32.229 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -25.556 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: 1, replica: 6 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -634.569886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.569886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.581256 (E_RNA) where: Base-Base interactions energy: -443.081 where: short stacking energy: -201.853 Base-Backbone interact. energy: 0.758 local terms energy: -192.258700 where: bonds (distance) C4'-P energy: -35.305 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -40.435 flat angles P-C4'-P energy: -31.235 tors. eta vs tors. theta energy: -53.426 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -630.798022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.798022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.853568 (E_RNA) where: Base-Base interactions energy: -430.519 where: short stacking energy: -198.917 Base-Backbone interact. energy: -1.592 local terms energy: -198.742632 where: bonds (distance) C4'-P energy: -36.406 bonds (distance) P-C4' energy: -38.676 flat angles C4'-P-C4' energy: -38.499 flat angles P-C4'-P energy: -29.151 tors. eta vs tors. theta energy: -56.011 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -587.870865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.870865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.979909 (E_RNA) where: Base-Base interactions energy: -400.432 where: short stacking energy: -174.868 Base-Backbone interact. energy: -0.612 local terms energy: -186.935977 where: bonds (distance) C4'-P energy: -34.730 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -34.542 tors. eta vs tors. theta energy: -51.284 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: 114 Temperature: 1.050000 Total energy: -598.944728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.944728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.185021 (E_RNA) where: Base-Base interactions energy: -417.418 where: short stacking energy: -197.536 Base-Backbone interact. energy: -0.187 local terms energy: -181.579984 where: bonds (distance) C4'-P energy: -32.504 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -36.942 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -58.603 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -587.601220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.601220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.976314 (E_RNA) where: Base-Base interactions energy: -411.293 where: short stacking energy: -194.504 Base-Backbone interact. energy: -0.551 local terms energy: -176.131619 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -34.061 flat angles C4'-P-C4' energy: -40.305 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -53.173 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: 6, replica: 2 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -545.963994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.963994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.301854 (E_RNA) where: Base-Base interactions energy: -385.353 where: short stacking energy: -176.163 Base-Backbone interact. energy: 0.901 local terms energy: -161.849453 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -52.175 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -477.078934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.078934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.093777 (E_RNA) where: Base-Base interactions energy: -333.081 where: short stacking energy: -157.794 Base-Backbone interact. energy: -0.121 local terms energy: -143.891909 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -48.431 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: 7 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -398.957930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.957930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.967974 (E_RNA) where: Base-Base interactions energy: -267.865 where: short stacking energy: -145.048 Base-Backbone interact. energy: -1.027 local terms energy: -130.075335 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -9.102 tors. eta vs tors. theta energy: -32.743 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -362.140187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.140187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.452965 (E_RNA) where: Base-Base interactions energy: -236.492 where: short stacking energy: -108.685 Base-Backbone interact. energy: 0.498 local terms energy: -126.458895 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -26.151 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: 5 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -312.783621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.783621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.852283 (E_RNA) where: Base-Base interactions energy: -191.400 where: short stacking energy: -90.862 Base-Backbone interact. energy: -0.618 local terms energy: -120.834542 where: bonds (distance) C4'-P energy: -32.811 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -22.681 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: 6 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -631.983374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.983374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.078986 (E_RNA) where: Base-Base interactions energy: -449.279 where: short stacking energy: -195.684 Base-Backbone interact. energy: 0.985 local terms energy: -183.785576 where: bonds (distance) C4'-P energy: -33.806 bonds (distance) P-C4' energy: -33.894 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -54.500 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: 4 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -615.988566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.988566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.314174 (E_RNA) where: Base-Base interactions energy: -427.372 where: short stacking energy: -191.863 Base-Backbone interact. energy: -0.055 local terms energy: -188.887167 where: bonds (distance) C4'-P energy: -32.302 bonds (distance) P-C4' energy: -36.831 flat angles C4'-P-C4' energy: -39.513 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: -52.035 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -588.687853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.687853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.769696 (E_RNA) where: Base-Base interactions energy: -404.279 where: short stacking energy: -187.202 Base-Backbone interact. energy: 0.002 local terms energy: -184.493139 where: bonds (distance) C4'-P energy: -38.582 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -38.640 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -55.514 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: 1 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -596.397946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.397946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.713847 (E_RNA) where: Base-Base interactions energy: -420.684 where: short stacking energy: -187.736 Base-Backbone interact. energy: -0.048 local terms energy: -175.981968 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -38.681 flat angles P-C4'-P energy: -33.088 tors. eta vs tors. theta energy: -54.915 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: 8 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -554.752117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.752117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.075495 (E_RNA) where: Base-Base interactions energy: -383.053 where: short stacking energy: -168.643 Base-Backbone interact. energy: -1.090 local terms energy: -170.932618 where: bonds (distance) C4'-P energy: -31.412 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -536.431782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.431782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.673862 (E_RNA) where: Base-Base interactions energy: -377.106 where: short stacking energy: -174.066 Base-Backbone interact. energy: -0.052 local terms energy: -159.515117 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -37.368 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -47.861 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: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -508.408210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.408210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.456330 (E_RNA) where: Base-Base interactions energy: -356.753 where: short stacking energy: -156.276 Base-Backbone interact. energy: -0.469 local terms energy: -151.234673 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -29.840 tors. eta vs tors. theta energy: -45.224 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -417.644416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.644416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.040721 (E_RNA) where: Base-Base interactions energy: -277.268 where: short stacking energy: -124.514 Base-Backbone interact. energy: -2.603 local terms energy: -138.170297 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -32.853 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -35.288 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: 7 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -384.314859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.314859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.586802 (E_RNA) where: Base-Base interactions energy: -248.284 where: short stacking energy: -114.106 Base-Backbone interact. energy: -0.633 local terms energy: -135.669819 where: bonds (distance) C4'-P energy: -31.187 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -24.480 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -308.108637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.108637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.672885 (E_RNA) where: Base-Base interactions energy: -200.281 where: short stacking energy: -83.919 Base-Backbone interact. energy: -2.172 local terms energy: -106.219546 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -10.946 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -623.924459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.924459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.976542 (E_RNA) where: Base-Base interactions energy: -435.554 where: short stacking energy: -184.915 Base-Backbone interact. energy: -0.214 local terms energy: -188.208557 where: bonds (distance) C4'-P energy: -31.262 bonds (distance) P-C4' energy: -32.793 flat angles C4'-P-C4' energy: -41.538 flat angles P-C4'-P energy: -31.135 tors. eta vs tors. theta energy: -51.481 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: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -631.086387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.086387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.159189 (E_RNA) where: Base-Base interactions energy: -443.161 where: short stacking energy: -202.326 Base-Backbone interact. energy: -0.605 local terms energy: -187.393353 where: bonds (distance) C4'-P energy: -31.171 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -38.831 flat angles P-C4'-P energy: -29.223 tors. eta vs tors. theta energy: -57.022 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: 3, replica: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -604.946494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.946494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.085778 (E_RNA) where: Base-Base interactions energy: -411.549 where: short stacking energy: -196.557 Base-Backbone interact. energy: -1.928 local terms energy: -191.608653 where: bonds (distance) C4'-P energy: -36.367 bonds (distance) P-C4' energy: -34.782 flat angles C4'-P-C4' energy: -40.100 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -53.520 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -584.071111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.071111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.342776 (E_RNA) where: Base-Base interactions energy: -407.260 where: short stacking energy: -189.474 Base-Backbone interact. energy: -1.205 local terms energy: -175.877331 where: bonds (distance) C4'-P energy: -30.982 bonds (distance) P-C4' energy: -32.613 flat angles C4'-P-C4' energy: -36.000 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -53.754 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -561.379712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.379712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.532277 (E_RNA) where: Base-Base interactions energy: -389.577 where: short stacking energy: -177.867 Base-Backbone interact. energy: -1.002 local terms energy: -170.953630 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -35.157 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -54.748 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: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -558.623362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.623362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.876522 (E_RNA) where: Base-Base interactions energy: -388.856 where: short stacking energy: -177.503 Base-Backbone interact. energy: -1.615 local terms energy: -168.405329 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -51.966 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: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -511.835801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.835801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.158738 (E_RNA) where: Base-Base interactions energy: -364.406 where: short stacking energy: -150.644 Base-Backbone interact. energy: -0.447 local terms energy: -147.305599 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -44.361 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -431.561094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.561094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.140198 (E_RNA) where: Base-Base interactions energy: -297.488 where: short stacking energy: -137.399 Base-Backbone interact. energy: -0.994 local terms energy: -133.658257 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -33.276 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: 9, replica: 7 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -377.498468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.498468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.593538 (E_RNA) where: Base-Base interactions energy: -253.146 where: short stacking energy: -116.339 Base-Backbone interact. energy: 0.391 local terms energy: -124.838031 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -21.624 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: 10, replica: 5 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -309.986698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.986698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.297702 (E_RNA) where: Base-Base interactions energy: -182.448 where: short stacking energy: -99.222 Base-Backbone interact. energy: 4.126 local terms energy: -131.976014 where: bonds (distance) C4'-P energy: -32.099 bonds (distance) P-C4' energy: -35.037 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -20.541 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -634.714997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.714997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.775537 (E_RNA) where: Base-Base interactions energy: -441.564 where: short stacking energy: -192.103 Base-Backbone interact. energy: -0.448 local terms energy: -192.763669 where: bonds (distance) C4'-P energy: -35.631 bonds (distance) P-C4' energy: -35.133 flat angles C4'-P-C4' energy: -40.230 flat angles P-C4'-P energy: -29.523 tors. eta vs tors. theta energy: -52.247 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: 117 Temperature: 0.950000 Total energy: -632.434483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.434483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.481918 (E_RNA) where: Base-Base interactions energy: -446.167 where: short stacking energy: -197.038 Base-Backbone interact. energy: -0.629 local terms energy: -185.686297 where: bonds (distance) C4'-P energy: -32.129 bonds (distance) P-C4' energy: -35.927 flat angles C4'-P-C4' energy: -35.441 flat angles P-C4'-P energy: -29.242 tors. eta vs tors. theta energy: -52.948 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -603.857239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.857239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.960005 (E_RNA) where: Base-Base interactions energy: -431.757 where: short stacking energy: -195.395 Base-Backbone interact. energy: -0.423 local terms energy: -171.780008 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -32.684 flat angles C4'-P-C4' energy: -37.512 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -51.188 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: 9 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -575.414427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.414427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.466320 (E_RNA) where: Base-Base interactions energy: -412.639 where: short stacking energy: -187.280 Base-Backbone interact. energy: -0.157 local terms energy: -162.670095 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -36.258 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -52.624 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -544.075923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.075923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.539791 (E_RNA) where: Base-Base interactions energy: -376.344 where: short stacking energy: -171.490 Base-Backbone interact. energy: -0.110 local terms energy: -168.086450 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -36.284 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -53.902 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -531.762685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.762685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.991914 (E_RNA) where: Base-Base interactions energy: -363.493 where: short stacking energy: -177.856 Base-Backbone interact. energy: -1.152 local terms energy: -167.346725 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -33.459 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -54.946 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -506.996623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.996623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.025232 (E_RNA) where: Base-Base interactions energy: -354.067 where: short stacking energy: -153.525 Base-Backbone interact. energy: -0.304 local terms energy: -152.654216 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -42.421 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -392.848071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.848071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.069272 (E_RNA) where: Base-Base interactions energy: -262.701 where: short stacking energy: -123.448 Base-Backbone interact. energy: -0.459 local terms energy: -129.909284 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -31.539 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: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -399.918672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.918672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.358470 (E_RNA) where: Base-Base interactions energy: -264.302 where: short stacking energy: -123.430 Base-Backbone interact. energy: -1.025 local terms energy: -135.031043 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -36.170 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -29.471 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: 117 Temperature: 1.350000 Total energy: -325.009959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.009959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.130741 (E_RNA) where: Base-Base interactions energy: -201.201 where: short stacking energy: -102.225 Base-Backbone interact. energy: 0.176 local terms energy: -124.105574 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -21.425 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -638.700177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.700177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.744536 (E_RNA) where: Base-Base interactions energy: -452.977 where: short stacking energy: -197.009 Base-Backbone interact. energy: -0.157 local terms energy: -185.610651 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -34.887 flat angles C4'-P-C4' energy: -39.358 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -56.353 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: 4 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -620.893083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.893083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.018674 (E_RNA) where: Base-Base interactions energy: -434.615 where: short stacking energy: -197.264 Base-Backbone interact. energy: -0.662 local terms energy: -185.741758 where: bonds (distance) C4'-P energy: -31.150 bonds (distance) P-C4' energy: -34.407 flat angles C4'-P-C4' energy: -40.168 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -52.674 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: 1 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -604.048168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.048168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.201838 (E_RNA) where: Base-Base interactions energy: -415.562 where: short stacking energy: -188.770 Base-Backbone interact. energy: -0.352 local terms energy: -188.287712 where: bonds (distance) C4'-P energy: -30.679 bonds (distance) P-C4' energy: -33.267 flat angles C4'-P-C4' energy: -38.150 flat angles P-C4'-P energy: -29.584 tors. eta vs tors. theta energy: -56.608 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -593.891682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.891682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.975820 (E_RNA) where: Base-Base interactions energy: -410.210 where: short stacking energy: -180.210 Base-Backbone interact. energy: -0.593 local terms energy: -183.173420 where: bonds (distance) C4'-P energy: -32.148 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -37.806 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -53.849 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: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -563.659938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.659938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.715778 (E_RNA) where: Base-Base interactions energy: -406.274 where: short stacking energy: -182.386 Base-Backbone interact. energy: -0.042 local terms energy: -157.400265 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -46.475 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -555.244862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.244862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.295726 (E_RNA) where: Base-Base interactions energy: -394.054 where: short stacking energy: -178.926 Base-Backbone interact. energy: -1.160 local terms energy: -160.081121 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -52.131 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -438.212779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.212779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.515788 (E_RNA) where: Base-Base interactions energy: -281.392 where: short stacking energy: -128.548 Base-Backbone interact. energy: 0.847 local terms energy: -157.971039 where: bonds (distance) C4'-P energy: -37.678 bonds (distance) P-C4' energy: -31.957 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -32.348 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: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -493.403064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.403064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.960538 (E_RNA) where: Base-Base interactions energy: -350.399 where: short stacking energy: -159.070 Base-Backbone interact. energy: -0.469 local terms energy: -143.092631 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -44.280 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -421.776789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.776789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.993147 (E_RNA) where: Base-Base interactions energy: -289.635 where: short stacking energy: -131.229 Base-Backbone interact. energy: -1.520 local terms energy: -130.838356 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -37.766 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: 10, replica: 5 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -306.677666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.677666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.776197 (E_RNA) where: Base-Base interactions energy: -178.905 where: short stacking energy: -93.460 Base-Backbone interact. energy: -0.319 local terms energy: -127.552078 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -34.133 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -14.668 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -620.360117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.360117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.433486 (E_RNA) where: Base-Base interactions energy: -439.976 where: short stacking energy: -197.465 Base-Backbone interact. energy: -2.057 local terms energy: -178.400755 where: bonds (distance) C4'-P energy: -35.595 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -36.473 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -55.081 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: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -614.644083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.644083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.668323 (E_RNA) where: Base-Base interactions energy: -433.518 where: short stacking energy: -195.259 Base-Backbone interact. energy: -0.918 local terms energy: -180.231914 where: bonds (distance) C4'-P energy: -32.702 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -30.152 tors. eta vs tors. theta energy: -54.785 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: 119 Temperature: 1.000000 Total energy: -614.089014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.089014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.134450 (E_RNA) where: Base-Base interactions energy: -441.751 where: short stacking energy: -199.354 Base-Backbone interact. energy: -0.456 local terms energy: -171.928229 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -37.684 flat angles P-C4'-P energy: -29.733 tors. eta vs tors. theta energy: -51.409 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -587.909547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.909547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.911549 (E_RNA) where: Base-Base interactions energy: -399.077 where: short stacking energy: -179.637 Base-Backbone interact. energy: -0.359 local terms energy: -188.475533 where: bonds (distance) C4'-P energy: -30.477 bonds (distance) P-C4' energy: -33.291 flat angles C4'-P-C4' energy: -38.819 flat angles P-C4'-P energy: -31.665 tors. eta vs tors. theta energy: -54.224 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: 9 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -558.601822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.601822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.699786 (E_RNA) where: Base-Base interactions energy: -388.559 where: short stacking energy: -175.748 Base-Backbone interact. energy: -0.247 local terms energy: -169.894446 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -28.803 tors. eta vs tors. theta energy: -51.696 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: 2 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -557.396374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.396374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.593855 (E_RNA) where: Base-Base interactions energy: -385.355 where: short stacking energy: -172.226 Base-Backbone interact. energy: -0.003 local terms energy: -172.236459 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -35.609 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -54.905 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: 7 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -472.835749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.835749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.176342 (E_RNA) where: Base-Base interactions energy: -327.121 where: short stacking energy: -159.733 Base-Backbone interact. energy: -0.539 local terms energy: -145.515917 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -36.294 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -433.818088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.818088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.889232 (E_RNA) where: Base-Base interactions energy: -296.934 where: short stacking energy: -127.544 Base-Backbone interact. energy: -1.323 local terms energy: -135.632780 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -29.159 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -479.002889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.002889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.068967 (E_RNA) where: Base-Base interactions energy: -322.868 where: short stacking energy: -158.073 Base-Backbone interact. energy: -0.986 local terms energy: -155.215013 where: bonds (distance) C4'-P energy: -32.779 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -35.156 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -42.711 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: 119 Temperature: 1.350000 Total energy: -310.257564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.257564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.373443 (E_RNA) where: Base-Base interactions energy: -188.598 where: short stacking energy: -101.342 Base-Backbone interact. energy: -0.247 local terms energy: -121.528304 where: bonds (distance) C4'-P energy: -32.810 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -22.833 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: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -637.570219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.570219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.629622 (E_RNA) where: Base-Base interactions energy: -444.307 where: short stacking energy: -196.799 Base-Backbone interact. energy: -0.011 local terms energy: -193.311974 where: bonds (distance) C4'-P energy: -33.084 bonds (distance) P-C4' energy: -34.908 flat angles C4'-P-C4' energy: -38.429 flat angles P-C4'-P energy: -30.631 tors. eta vs tors. theta energy: -56.260 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: 120 Temperature: 0.950000 Total energy: -621.640769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.640769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.689797 (E_RNA) where: Base-Base interactions energy: -425.757 where: short stacking energy: -191.299 Base-Backbone interact. energy: 0.480 local terms energy: -196.412301 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -40.356 flat angles C4'-P-C4' energy: -41.141 flat angles P-C4'-P energy: -28.039 tors. eta vs tors. theta energy: -55.750 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: 120 Temperature: 1.000000 Total energy: -613.261440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.261440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.438595 (E_RNA) where: Base-Base interactions energy: -423.971 where: short stacking energy: -185.632 Base-Backbone interact. energy: -0.822 local terms energy: -188.645474 where: bonds (distance) C4'-P energy: -34.542 bonds (distance) P-C4' energy: -33.639 flat angles C4'-P-C4' energy: -37.164 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -55.852 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: 120 Temperature: 1.050000 Total energy: -572.572005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.572005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.898079 (E_RNA) where: Base-Base interactions energy: -402.596 where: short stacking energy: -182.264 Base-Backbone interact. energy: -0.092 local terms energy: -170.209816 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -30.611 tors. eta vs tors. theta energy: -52.724 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -564.351982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.351982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.503019 (E_RNA) where: Base-Base interactions energy: -393.651 where: short stacking energy: -181.499 Base-Backbone interact. energy: -0.986 local terms energy: -169.866531 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -37.223 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -54.282 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -562.714308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.714308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.944271 (E_RNA) where: Base-Base interactions energy: -399.418 where: short stacking energy: -176.994 Base-Backbone interact. energy: -0.580 local terms energy: -162.945954 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -51.371 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -490.212911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.212911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.510387 (E_RNA) where: Base-Base interactions energy: -360.221 where: short stacking energy: -161.944 Base-Backbone interact. energy: -0.214 local terms energy: -130.075256 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -39.975 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -403.096712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.096712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.223151 (E_RNA) where: Base-Base interactions energy: -267.952 where: short stacking energy: -130.621 Base-Backbone interact. energy: -0.194 local terms energy: -135.077117 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -36.916 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -31.752 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -444.671676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.671676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.906600 (E_RNA) where: Base-Base interactions energy: -305.564 where: short stacking energy: -129.235 Base-Backbone interact. energy: -1.107 local terms energy: -138.235008 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -31.607 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -318.343683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.343683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.601045 (E_RNA) where: Base-Base interactions energy: -209.832 where: short stacking energy: -119.742 Base-Backbone interact. energy: 0.262 local terms energy: -109.031678 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -35.246 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -20.726 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: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -638.808845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.808845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.965047 (E_RNA) where: Base-Base interactions energy: -452.528 where: short stacking energy: -202.244 Base-Backbone interact. energy: -1.557 local terms energy: -184.880200 where: bonds (distance) C4'-P energy: -33.300 bonds (distance) P-C4' energy: -34.004 flat angles C4'-P-C4' energy: -37.525 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -54.550 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: 121 Temperature: 0.950000 Total energy: -616.924309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.924309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.934262 (E_RNA) where: Base-Base interactions energy: -429.920 where: short stacking energy: -195.839 Base-Backbone interact. energy: -0.522 local terms energy: -186.492371 where: bonds (distance) C4'-P energy: -33.089 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -38.515 flat angles P-C4'-P energy: -29.027 tors. eta vs tors. theta energy: -55.242 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: 121 Temperature: 1.000000 Total energy: -614.417379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.417379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.473931 (E_RNA) where: Base-Base interactions energy: -435.150 where: short stacking energy: -175.615 Base-Backbone interact. energy: -0.095 local terms energy: -179.228868 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -31.765 flat angles C4'-P-C4' energy: -40.173 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -52.734 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: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -581.336054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.336054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.608825 (E_RNA) where: Base-Base interactions energy: -398.510 where: short stacking energy: -182.673 Base-Backbone interact. energy: -0.036 local terms energy: -183.063594 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -36.961 flat angles C4'-P-C4' energy: -42.799 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -56.995 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -556.893243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.893243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.964114 (E_RNA) where: Base-Base interactions energy: -400.825 where: short stacking energy: -173.763 Base-Backbone interact. energy: -0.158 local terms energy: -155.981462 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -52.052 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: 2 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -562.107514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.107514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.269249 (E_RNA) where: Base-Base interactions energy: -397.621 where: short stacking energy: -181.036 Base-Backbone interact. energy: -0.631 local terms energy: -164.017173 where: bonds (distance) C4'-P energy: -34.668 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -53.153 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: 7 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -477.540290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.540290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.788660 (E_RNA) where: Base-Base interactions energy: -327.668 where: short stacking energy: -148.054 Base-Backbone interact. energy: -1.968 local terms energy: -148.152297 where: bonds (distance) C4'-P energy: -30.995 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -34.789 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: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -456.880471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.880471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.006653 (E_RNA) where: Base-Base interactions energy: -320.925 where: short stacking energy: -142.196 Base-Backbone interact. energy: -0.315 local terms energy: -135.766400 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -34.973 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -387.251642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.251642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.282764 (E_RNA) where: Base-Base interactions energy: -253.555 where: short stacking energy: -118.592 Base-Backbone interact. energy: -0.409 local terms energy: -133.318377 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -27.881 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: 121 Temperature: 1.350000 Total energy: -313.543345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.543345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.748852 (E_RNA) where: Base-Base interactions energy: -183.709 where: short stacking energy: -101.770 Base-Backbone interact. energy: -0.307 local terms energy: -129.733478 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -21.307 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: 122 Temperature: 0.900000 Total energy: -624.365966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.365966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.386783 (E_RNA) where: Base-Base interactions energy: -444.427 where: short stacking energy: -196.486 Base-Backbone interact. energy: 1.759 local terms energy: -181.719127 where: bonds (distance) C4'-P energy: -30.762 bonds (distance) P-C4' energy: -33.787 flat angles C4'-P-C4' energy: -36.601 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -54.254 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -614.415352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.415352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.497912 (E_RNA) where: Base-Base interactions energy: -424.933 where: short stacking energy: -182.219 Base-Backbone interact. energy: -0.194 local terms energy: -189.371355 where: bonds (distance) C4'-P energy: -33.473 bonds (distance) P-C4' energy: -38.407 flat angles C4'-P-C4' energy: -36.388 flat angles P-C4'-P energy: -30.204 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -616.672223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.672223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.704250 (E_RNA) where: Base-Base interactions energy: -422.235 where: short stacking energy: -188.835 Base-Backbone interact. energy: -0.305 local terms energy: -194.164282 where: bonds (distance) C4'-P energy: -33.001 bonds (distance) P-C4' energy: -36.472 flat angles C4'-P-C4' energy: -38.805 flat angles P-C4'-P energy: -29.706 tors. eta vs tors. theta energy: -56.180 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -586.708562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.708562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.001083 (E_RNA) where: Base-Base interactions energy: -403.532 where: short stacking energy: -177.338 Base-Backbone interact. energy: -0.690 local terms energy: -182.779482 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -39.154 flat angles P-C4'-P energy: -31.377 tors. eta vs tors. theta energy: -56.930 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -573.604591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.604591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.644911 (E_RNA) where: Base-Base interactions energy: -399.384 where: short stacking energy: -193.906 Base-Backbone interact. energy: -0.414 local terms energy: -173.846601 where: bonds (distance) C4'-P energy: -35.051 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -37.337 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -56.215 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: 9 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -584.563086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.563086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.802344 (E_RNA) where: Base-Base interactions energy: -401.675 where: short stacking energy: -184.803 Base-Backbone interact. energy: -0.273 local terms energy: -182.854730 where: bonds (distance) C4'-P energy: -34.537 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -39.192 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -59.305 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -474.109950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.109950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.180222 (E_RNA) where: Base-Base interactions energy: -324.699 where: short stacking energy: -154.628 Base-Backbone interact. energy: -1.005 local terms energy: -148.475262 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -42.005 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: 7 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -485.933468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.933468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.953621 (E_RNA) where: Base-Base interactions energy: -332.117 where: short stacking energy: -135.153 Base-Backbone interact. energy: -0.575 local terms energy: -153.260874 where: bonds (distance) C4'-P energy: -32.137 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -41.413 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -394.528365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.528365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.670442 (E_RNA) where: Base-Base interactions energy: -267.662 where: short stacking energy: -134.522 Base-Backbone interact. energy: -1.000 local terms energy: -126.009074 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -34.058 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -322.892191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.892191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.908899 (E_RNA) where: Base-Base interactions energy: -206.132 where: short stacking energy: -110.309 Base-Backbone interact. energy: 0.612 local terms energy: -117.389495 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -24.658 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: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -631.462641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.462641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.699371 (E_RNA) where: Base-Base interactions energy: -437.784 where: short stacking energy: -192.337 Base-Backbone interact. energy: -0.267 local terms energy: -193.648663 where: bonds (distance) C4'-P energy: -30.588 bonds (distance) P-C4' energy: -36.738 flat angles C4'-P-C4' energy: -38.576 flat angles P-C4'-P energy: -31.789 tors. eta vs tors. theta energy: -55.958 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -620.948313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.948313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.248725 (E_RNA) where: Base-Base interactions energy: -428.221 where: short stacking energy: -189.452 Base-Backbone interact. energy: -0.102 local terms energy: -192.925483 where: bonds (distance) C4'-P energy: -34.267 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -38.627 flat angles P-C4'-P energy: -30.549 tors. eta vs tors. theta energy: -57.081 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -623.568214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.568214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.568214 (E_RNA) where: Base-Base interactions energy: -431.959 where: short stacking energy: -187.812 Base-Backbone interact. energy: -0.180 local terms energy: -191.429065 where: bonds (distance) C4'-P energy: -32.552 bonds (distance) P-C4' energy: -36.531 flat angles C4'-P-C4' energy: -38.696 flat angles P-C4'-P energy: -29.810 tors. eta vs tors. theta energy: -53.840 Dist. restrs. and SS energy: -0.000 (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: 123 Temperature: 1.050000 Total energy: -582.747920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.747920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.884297 (E_RNA) where: Base-Base interactions energy: -402.023 where: short stacking energy: -176.147 Base-Backbone interact. energy: -1.163 local terms energy: -179.699113 where: bonds (distance) C4'-P energy: -37.770 bonds (distance) P-C4' energy: -33.191 flat angles C4'-P-C4' energy: -37.040 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -54.573 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: 3 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -545.978552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.978552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.002777 (E_RNA) where: Base-Base interactions energy: -383.733 where: short stacking energy: -168.690 Base-Backbone interact. energy: -0.042 local terms energy: -162.226999 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -36.245 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -562.221944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.221944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.427842 (E_RNA) where: Base-Base interactions energy: -393.219 where: short stacking energy: -189.194 Base-Backbone interact. energy: -0.269 local terms energy: -168.939765 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -36.247 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -58.156 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -475.775748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.775748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.233362 (E_RNA) where: Base-Base interactions energy: -327.605 where: short stacking energy: -147.752 Base-Backbone interact. energy: -0.146 local terms energy: -148.481836 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -44.545 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -494.299295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.299295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.425102 (E_RNA) where: Base-Base interactions energy: -347.837 where: short stacking energy: -157.065 Base-Backbone interact. energy: -0.474 local terms energy: -146.114432 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -44.977 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -389.078841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.078841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.441946 (E_RNA) where: Base-Base interactions energy: -253.065 where: short stacking energy: -126.310 Base-Backbone interact. energy: 2.048 local terms energy: -138.424915 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -35.733 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: 123 Temperature: 1.350000 Total energy: -357.425764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.425764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.625825 (E_RNA) where: Base-Base interactions energy: -219.304 where: short stacking energy: -92.312 Base-Backbone interact. energy: -0.808 local terms energy: -137.513482 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -22.855 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -635.365845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.365845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.628455 (E_RNA) where: Base-Base interactions energy: -445.368 where: short stacking energy: -197.371 Base-Backbone interact. energy: -0.722 local terms energy: -189.538288 where: bonds (distance) C4'-P energy: -35.336 bonds (distance) P-C4' energy: -37.319 flat angles C4'-P-C4' energy: -38.137 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -52.984 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -623.110769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.110769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.184862 (E_RNA) where: Base-Base interactions energy: -432.305 where: short stacking energy: -199.803 Base-Backbone interact. energy: -0.626 local terms energy: -190.254217 where: bonds (distance) C4'-P energy: -31.110 bonds (distance) P-C4' energy: -35.411 flat angles C4'-P-C4' energy: -37.311 flat angles P-C4'-P energy: -30.969 tors. eta vs tors. theta energy: -55.453 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: 124 Temperature: 1.000000 Total energy: -585.518682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.518682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.783604 (E_RNA) where: Base-Base interactions energy: -403.133 where: short stacking energy: -174.877 Base-Backbone interact. energy: -1.177 local terms energy: -181.474072 where: bonds (distance) C4'-P energy: -36.012 bonds (distance) P-C4' energy: -36.391 flat angles C4'-P-C4' energy: -36.156 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -50.309 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: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -609.495481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.495481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.639135 (E_RNA) where: Base-Base interactions energy: -433.628 where: short stacking energy: -196.085 Base-Backbone interact. energy: -0.286 local terms energy: -175.724706 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -37.309 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -56.018 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: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -576.982397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.982397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.141490 (E_RNA) where: Base-Base interactions energy: -392.572 where: short stacking energy: -190.445 Base-Backbone interact. energy: -0.198 local terms energy: -184.371147 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -35.846 flat angles C4'-P-C4' energy: -36.535 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -56.873 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: 124 Temperature: 1.150000 Total energy: -556.916969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.916969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.039894 (E_RNA) where: Base-Base interactions energy: -390.049 where: short stacking energy: -196.101 Base-Backbone interact. energy: -0.003 local terms energy: -166.988248 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -28.065 tors. eta vs tors. theta energy: -53.441 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: 7 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -485.355497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.355497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.479798 (E_RNA) where: Base-Base interactions energy: -330.704 where: short stacking energy: -142.232 Base-Backbone interact. energy: -1.878 local terms energy: -152.897581 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -33.941 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -41.168 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -451.261420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.261420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.261420 (E_RNA) where: Base-Base interactions energy: -313.755 where: short stacking energy: -139.954 Base-Backbone interact. energy: -0.404 local terms energy: -137.102952 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -40.242 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -376.763661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.763661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.377456 (E_RNA) where: Base-Base interactions energy: -250.651 where: short stacking energy: -118.318 Base-Backbone interact. energy: -0.948 local terms energy: -125.778855 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -26.869 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: 10, replica: 5 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -321.031339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.031339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.257423 (E_RNA) where: Base-Base interactions energy: -198.597 where: short stacking energy: -102.132 Base-Backbone interact. energy: -0.307 local terms energy: -122.352642 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -16.391 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: 1 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -629.728031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.728031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.828351 (E_RNA) where: Base-Base interactions energy: -449.994 where: short stacking energy: -202.794 Base-Backbone interact. energy: -0.271 local terms energy: -179.563471 where: bonds (distance) C4'-P energy: -34.273 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -39.513 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -56.423 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -613.403859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.403859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.422262 (E_RNA) where: Base-Base interactions energy: -435.586 where: short stacking energy: -188.873 Base-Backbone interact. energy: -0.296 local terms energy: -177.540577 where: bonds (distance) C4'-P energy: -33.166 bonds (distance) P-C4' energy: -32.991 flat angles C4'-P-C4' energy: -36.310 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -53.068 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -589.134921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.134921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.410543 (E_RNA) where: Base-Base interactions energy: -409.692 where: short stacking energy: -192.778 Base-Backbone interact. energy: 1.969 local terms energy: -181.687434 where: bonds (distance) C4'-P energy: -33.407 bonds (distance) P-C4' energy: -32.892 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -53.974 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -600.153831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.153831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.182698 (E_RNA) where: Base-Base interactions energy: -429.152 where: short stacking energy: -189.886 Base-Backbone interact. energy: -0.266 local terms energy: -170.765164 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -36.160 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -54.204 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: 9 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -578.877152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.877152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.089416 (E_RNA) where: Base-Base interactions energy: -395.434 where: short stacking energy: -185.095 Base-Backbone interact. energy: -0.857 local terms energy: -182.797749 where: bonds (distance) C4'-P energy: -32.101 bonds (distance) P-C4' energy: -32.882 flat angles C4'-P-C4' energy: -39.314 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -53.012 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -518.799888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.799888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.864710 (E_RNA) where: Base-Base interactions energy: -348.847 where: short stacking energy: -161.061 Base-Backbone interact. energy: -0.410 local terms energy: -169.607189 where: bonds (distance) C4'-P energy: -32.155 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -49.659 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: 3 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -528.245883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.245883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.087065 (E_RNA) where: Base-Base interactions energy: -366.670 where: short stacking energy: -170.241 Base-Backbone interact. energy: -1.081 local terms energy: -161.336264 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -37.099 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -47.851 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -419.477574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.477574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.243592 (E_RNA) where: Base-Base interactions energy: -295.315 where: short stacking energy: -130.611 Base-Backbone interact. energy: -0.185 local terms energy: -124.743675 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -34.238 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -23.161 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: 9, replica: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -399.733997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.733997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.168294 (E_RNA) where: Base-Base interactions energy: -266.152 where: short stacking energy: -120.110 Base-Backbone interact. energy: -0.308 local terms energy: -133.707690 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -36.131 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: 125 Temperature: 1.350000 Total energy: -300.467200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.467200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.887013 (E_RNA) where: Base-Base interactions energy: -193.585 where: short stacking energy: -86.424 Base-Backbone interact. energy: -0.283 local terms energy: -107.019053 where: bonds (distance) C4'-P energy: -14.316 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -18.206 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: 6 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -635.812465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.812465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.090018 (E_RNA) where: Base-Base interactions energy: -440.576 where: short stacking energy: -195.393 Base-Backbone interact. energy: 1.025 local terms energy: -196.539464 where: bonds (distance) C4'-P energy: -35.992 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -41.259 flat angles P-C4'-P energy: -31.779 tors. eta vs tors. theta energy: -58.051 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -610.432866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.432866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.540560 (E_RNA) where: Base-Base interactions energy: -426.842 where: short stacking energy: -179.243 Base-Backbone interact. energy: -0.279 local terms energy: -183.419848 where: bonds (distance) C4'-P energy: -34.294 bonds (distance) P-C4' energy: -37.649 flat angles C4'-P-C4' energy: -38.378 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -49.079 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: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -620.184299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.184299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.264021 (E_RNA) where: Base-Base interactions energy: -434.839 where: short stacking energy: -196.679 Base-Backbone interact. energy: -0.010 local terms energy: -185.415025 where: bonds (distance) C4'-P energy: -32.693 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -42.008 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -53.245 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -588.370409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.370409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.446701 (E_RNA) where: Base-Base interactions energy: -420.019 where: short stacking energy: -191.171 Base-Backbone interact. energy: 1.697 local terms energy: -170.124533 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -55.268 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: 9 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -560.185416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.185416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.236206 (E_RNA) where: Base-Base interactions energy: -390.535 where: short stacking energy: -178.935 Base-Backbone interact. energy: -1.043 local terms energy: -168.658277 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -36.332 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -518.484212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.484212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.617416 (E_RNA) where: Base-Base interactions energy: -350.868 where: short stacking energy: -159.694 Base-Backbone interact. energy: -0.140 local terms energy: -167.609479 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -35.779 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -47.880 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -547.671020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.671020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.783927 (E_RNA) where: Base-Base interactions energy: -386.082 where: short stacking energy: -181.535 Base-Backbone interact. energy: -1.022 local terms energy: -160.680052 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -51.270 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: 126 Temperature: 1.250000 Total energy: -397.929706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.929706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.051733 (E_RNA) where: Base-Base interactions energy: -262.811 where: short stacking energy: -122.260 Base-Backbone interact. energy: -0.890 local terms energy: -134.350504 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -27.574 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -400.724410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.724410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.224309 (E_RNA) where: Base-Base interactions energy: -264.925 where: short stacking energy: -121.718 Base-Backbone interact. energy: 0.068 local terms energy: -136.367547 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -37.611 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -24.095 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -339.650697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.650697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.718681 (E_RNA) where: Base-Base interactions energy: -215.816 where: short stacking energy: -107.197 Base-Backbone interact. energy: -0.478 local terms energy: -123.424079 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -34.784 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -20.413 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -628.651047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.651047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.822841 (E_RNA) where: Base-Base interactions energy: -438.005 where: short stacking energy: -194.783 Base-Backbone interact. energy: -0.009 local terms energy: -190.808520 where: bonds (distance) C4'-P energy: -32.611 bonds (distance) P-C4' energy: -34.704 flat angles C4'-P-C4' energy: -36.541 flat angles P-C4'-P energy: -31.312 tors. eta vs tors. theta energy: -55.641 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -618.590491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.590491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.691783 (E_RNA) where: Base-Base interactions energy: -432.351 where: short stacking energy: -185.540 Base-Backbone interact. energy: -0.226 local terms energy: -186.115055 where: bonds (distance) C4'-P energy: -33.888 bonds (distance) P-C4' energy: -34.281 flat angles C4'-P-C4' energy: -39.390 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -51.100 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: 1 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -611.393023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.393023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.415904 (E_RNA) where: Base-Base interactions energy: -440.017 where: short stacking energy: -192.169 Base-Backbone interact. energy: -0.036 local terms energy: -171.362452 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -36.493 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -50.482 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: 127 Temperature: 1.050000 Total energy: -579.123976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.123976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.218056 (E_RNA) where: Base-Base interactions energy: -407.792 where: short stacking energy: -187.122 Base-Backbone interact. energy: 0.980 local terms energy: -172.406147 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -35.540 flat angles P-C4'-P energy: -28.838 tors. eta vs tors. theta energy: -53.168 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: 9 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -557.338452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.338452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.351019 (E_RNA) where: Base-Base interactions energy: -385.275 where: short stacking energy: -174.217 Base-Backbone interact. energy: -0.145 local terms energy: -171.930355 where: bonds (distance) C4'-P energy: -31.511 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -38.638 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -536.708935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.708935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.899753 (E_RNA) where: Base-Base interactions energy: -362.938 where: short stacking energy: -177.713 Base-Backbone interact. energy: -0.002 local terms energy: -173.959949 where: bonds (distance) C4'-P energy: -31.614 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -52.813 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: 127 Temperature: 1.200000 Total energy: -471.740631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.740631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.844327 (E_RNA) where: Base-Base interactions energy: -320.647 where: short stacking energy: -147.963 Base-Backbone interact. energy: 0.696 local terms energy: -151.892405 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -38.756 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: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -445.014015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.014015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.362089 (E_RNA) where: Base-Base interactions energy: -307.129 where: short stacking energy: -138.341 Base-Backbone interact. energy: 0.829 local terms energy: -139.061836 where: bonds (distance) C4'-P energy: -30.848 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -35.099 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: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -312.248799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.248799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.042152 (E_RNA) where: Base-Base interactions energy: -200.292 where: short stacking energy: -100.703 Base-Backbone interact. energy: 0.019 local terms energy: -112.769221 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -20.101 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -324.511553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.511553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.697729 (E_RNA) where: Base-Base interactions energy: -204.598 where: short stacking energy: -100.649 Base-Backbone interact. energy: -0.272 local terms energy: -119.827640 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -22.321 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: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -630.214516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.214516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.273594 (E_RNA) where: Base-Base interactions energy: -438.493 where: short stacking energy: -195.616 Base-Backbone interact. energy: -2.054 local terms energy: -189.726363 where: bonds (distance) C4'-P energy: -31.341 bonds (distance) P-C4' energy: -37.963 flat angles C4'-P-C4' energy: -38.014 flat angles P-C4'-P energy: -28.045 tors. eta vs tors. theta energy: -54.363 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: 128 Temperature: 0.950000 Total energy: -621.912751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.912751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.912751 (E_RNA) where: Base-Base interactions energy: -440.635 where: short stacking energy: -196.384 Base-Backbone interact. energy: -1.157 local terms energy: -180.120757 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -29.808 tors. eta vs tors. theta energy: -51.290 Dist. restrs. and SS energy: -0.000 (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: 128 Temperature: 1.000000 Total energy: -589.479372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.479372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.482540 (E_RNA) where: Base-Base interactions energy: -414.090 where: short stacking energy: -189.475 Base-Backbone interact. energy: -0.209 local terms energy: -175.183630 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -40.626 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -53.484 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: 1 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -599.173661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.173661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.287600 (E_RNA) where: Base-Base interactions energy: -423.063 where: short stacking energy: -189.415 Base-Backbone interact. energy: -0.176 local terms energy: -176.048695 where: bonds (distance) C4'-P energy: -30.766 bonds (distance) P-C4' energy: -35.747 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -49.850 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: 9 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -557.946965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.946965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.241783 (E_RNA) where: Base-Base interactions energy: -390.327 where: short stacking energy: -166.385 Base-Backbone interact. energy: -1.713 local terms energy: -166.201835 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -35.990 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -521.940641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.940641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.968258 (E_RNA) where: Base-Base interactions energy: -365.120 where: short stacking energy: -176.942 Base-Backbone interact. energy: -0.158 local terms energy: -156.690175 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -52.806 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: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -464.923002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.923002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.112406 (E_RNA) where: Base-Base interactions energy: -311.914 where: short stacking energy: -132.256 Base-Backbone interact. energy: -0.232 local terms energy: -152.965906 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -40.280 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: 7 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -461.667730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.667730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.745704 (E_RNA) where: Base-Base interactions energy: -311.993 where: short stacking energy: -128.969 Base-Backbone interact. energy: -0.498 local terms energy: -149.254864 where: bonds (distance) C4'-P energy: -31.010 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -36.213 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -345.560708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.560708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.072413 (E_RNA) where: Base-Base interactions energy: -226.835 where: short stacking energy: -106.544 Base-Backbone interact. energy: 0.048 local terms energy: -119.285842 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -26.720 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: 10, replica: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -307.651663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.651663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.976651 (E_RNA) where: Base-Base interactions energy: -203.030 where: short stacking energy: -105.532 Base-Backbone interact. energy: -0.576 local terms energy: -104.370327 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -10.641 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: 129 Temperature: 0.900000 Total energy: -622.879870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.879870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.926699 (E_RNA) where: Base-Base interactions energy: -430.470 where: short stacking energy: -183.942 Base-Backbone interact. energy: -0.099 local terms energy: -192.358450 where: bonds (distance) C4'-P energy: -37.992 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -38.879 flat angles P-C4'-P energy: -29.512 tors. eta vs tors. theta energy: -53.966 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: 6 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -605.777630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.777630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.828052 (E_RNA) where: Base-Base interactions energy: -428.856 where: short stacking energy: -190.613 Base-Backbone interact. energy: 0.031 local terms energy: -177.003288 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -40.756 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -54.227 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: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -581.011548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.011548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.272228 (E_RNA) where: Base-Base interactions energy: -402.833 where: short stacking energy: -177.503 Base-Backbone interact. energy: -0.614 local terms energy: -177.825337 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -33.448 flat angles C4'-P-C4' energy: -38.560 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -53.362 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -613.010199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.010199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.051255 (E_RNA) where: Base-Base interactions energy: -428.237 where: short stacking energy: -188.898 Base-Backbone interact. energy: -2.072 local terms energy: -182.741401 where: bonds (distance) C4'-P energy: -32.932 bonds (distance) P-C4' energy: -33.392 flat angles C4'-P-C4' energy: -35.856 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -51.721 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -567.463230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.463230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.471500 (E_RNA) where: Base-Base interactions energy: -396.297 where: short stacking energy: -173.816 Base-Backbone interact. energy: -0.277 local terms energy: -170.898120 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -555.039119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.039119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.246239 (E_RNA) where: Base-Base interactions energy: -398.057 where: short stacking energy: -185.391 Base-Backbone interact. energy: 1.314 local terms energy: -158.503407 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -34.541 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -55.196 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -478.636000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.636000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.016500 (E_RNA) where: Base-Base interactions energy: -327.974 where: short stacking energy: -135.196 Base-Backbone interact. energy: -0.379 local terms energy: -150.664341 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -41.830 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: 7 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -469.705534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.705534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.271993 (E_RNA) where: Base-Base interactions energy: -330.227 where: short stacking energy: -158.439 Base-Backbone interact. energy: -0.300 local terms energy: -139.744789 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -39.938 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -341.786067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.786067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.933702 (E_RNA) where: Base-Base interactions energy: -216.518 where: short stacking energy: -95.197 Base-Backbone interact. energy: 0.240 local terms energy: -125.655856 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -35.359 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -20.180 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: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -309.075910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.075910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.546239 (E_RNA) where: Base-Base interactions energy: -182.753 where: short stacking energy: -99.191 Base-Backbone interact. energy: -0.693 local terms energy: -126.100015 where: bonds (distance) C4'-P energy: -30.264 bonds (distance) P-C4' energy: -35.813 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -20.903 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -630.261790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.261790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.277288 (E_RNA) where: Base-Base interactions energy: -445.237 where: short stacking energy: -194.136 Base-Backbone interact. energy: -0.399 local terms energy: -184.641215 where: bonds (distance) C4'-P energy: -34.344 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -37.769 flat angles P-C4'-P energy: -32.901 tors. eta vs tors. theta energy: -51.843 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: 4 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -625.103337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.103337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.103337 (E_RNA) where: Base-Base interactions energy: -444.199 where: short stacking energy: -197.124 Base-Backbone interact. energy: -0.120 local terms energy: -180.784037 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -42.802 flat angles P-C4'-P energy: -28.139 tors. eta vs tors. theta energy: -52.626 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -621.828119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.828119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.914523 (E_RNA) where: Base-Base interactions energy: -441.704 where: short stacking energy: -193.966 Base-Backbone interact. energy: -0.244 local terms energy: -179.966368 where: bonds (distance) C4'-P energy: -38.079 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -35.988 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -585.911240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.911240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.160917 (E_RNA) where: Base-Base interactions energy: -409.667 where: short stacking energy: -179.751 Base-Backbone interact. energy: -0.627 local terms energy: -175.867323 where: bonds (distance) C4'-P energy: -32.775 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -36.904 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -55.334 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -576.646917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.646917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.849291 (E_RNA) where: Base-Base interactions energy: -398.169 where: short stacking energy: -179.462 Base-Backbone interact. energy: -0.013 local terms energy: -178.667419 where: bonds (distance) C4'-P energy: -34.749 bonds (distance) P-C4' energy: -36.568 flat angles C4'-P-C4' energy: -37.438 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -50.893 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -550.660547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.660547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.736942 (E_RNA) where: Base-Base interactions energy: -379.308 where: short stacking energy: -170.196 Base-Backbone interact. energy: -0.002 local terms energy: -171.427009 where: bonds (distance) C4'-P energy: -32.260 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -51.384 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: 130 Temperature: 1.200000 Total energy: -482.402482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.402482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.645730 (E_RNA) where: Base-Base interactions energy: -331.416 where: short stacking energy: -156.123 Base-Backbone interact. energy: -0.518 local terms energy: -150.711887 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -42.083 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: 7 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -419.717456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.717456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.001508 (E_RNA) where: Base-Base interactions energy: -278.678 where: short stacking energy: -146.563 Base-Backbone interact. energy: -0.064 local terms energy: -141.260401 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -36.805 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -37.875 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -337.928062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.928062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.533683 (E_RNA) where: Base-Base interactions energy: -212.011 where: short stacking energy: -99.113 Base-Backbone interact. energy: 0.930 local terms energy: -127.452932 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -25.362 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: 10, replica: 5 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -349.925151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.925151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.233887 (E_RNA) where: Base-Base interactions energy: -228.105 where: short stacking energy: -95.179 Base-Backbone interact. energy: 0.106 local terms energy: -122.234702 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -21.494 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: 1, replica: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -631.874644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.874644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.916887 (E_RNA) where: Base-Base interactions energy: -446.449 where: short stacking energy: -203.228 Base-Backbone interact. energy: -0.464 local terms energy: -185.003372 where: bonds (distance) C4'-P energy: -29.404 bonds (distance) P-C4' energy: -35.895 flat angles C4'-P-C4' energy: -37.595 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -55.263 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -630.912138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.912138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.917350 (E_RNA) where: Base-Base interactions energy: -440.393 where: short stacking energy: -194.049 Base-Backbone interact. energy: -0.283 local terms energy: -190.240961 where: bonds (distance) C4'-P energy: -31.573 bonds (distance) P-C4' energy: -39.416 flat angles C4'-P-C4' energy: -36.894 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -56.041 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: 131 Temperature: 1.000000 Total energy: -609.792430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.792430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.914245 (E_RNA) where: Base-Base interactions energy: -432.241 where: short stacking energy: -190.400 Base-Backbone interact. energy: -0.034 local terms energy: -177.639599 where: bonds (distance) C4'-P energy: -33.938 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -37.308 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -52.913 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: 131 Temperature: 1.050000 Total energy: -584.074995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.074995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.087827 (E_RNA) where: Base-Base interactions energy: -397.259 where: short stacking energy: -190.325 Base-Backbone interact. energy: -0.074 local terms energy: -186.754617 where: bonds (distance) C4'-P energy: -36.574 bonds (distance) P-C4' energy: -33.535 flat angles C4'-P-C4' energy: -38.347 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -55.045 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -581.296521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.296521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.555413 (E_RNA) where: Base-Base interactions energy: -406.960 where: short stacking energy: -179.773 Base-Backbone interact. energy: -0.899 local terms energy: -173.695657 where: bonds (distance) C4'-P energy: -31.018 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -38.735 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: -54.568 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -503.945008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.945008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.053232 (E_RNA) where: Base-Base interactions energy: -337.195 where: short stacking energy: -140.493 Base-Backbone interact. energy: -1.023 local terms energy: -165.835668 where: bonds (distance) C4'-P energy: -30.928 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -36.801 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -41.711 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -549.591235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.591235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.784308 (E_RNA) where: Base-Base interactions energy: -395.484 where: short stacking energy: -167.904 Base-Backbone interact. energy: -0.730 local terms energy: -153.571047 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -50.943 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: 7 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -384.372770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.372770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.690065 (E_RNA) where: Base-Base interactions energy: -258.043 where: short stacking energy: -134.591 Base-Backbone interact. energy: -0.256 local terms energy: -126.391001 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -29.802 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -357.976026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.976026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.352197 (E_RNA) where: Base-Base interactions energy: -219.825 where: short stacking energy: -112.543 Base-Backbone interact. energy: -0.159 local terms energy: -138.367935 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -33.199 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -27.766 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: 5 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -314.538430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.538430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.737205 (E_RNA) where: Base-Base interactions energy: -200.187 where: short stacking energy: -99.316 Base-Backbone interact. energy: -0.476 local terms energy: -114.074328 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -21.768 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -634.109492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.109492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.364624 (E_RNA) where: Base-Base interactions energy: -442.667 where: short stacking energy: -193.429 Base-Backbone interact. energy: -1.112 local terms energy: -190.586022 where: bonds (distance) C4'-P energy: -38.912 bonds (distance) P-C4' energy: -32.747 flat angles C4'-P-C4' energy: -40.152 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -54.213 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -619.841127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.841127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.949134 (E_RNA) where: Base-Base interactions energy: -429.948 where: short stacking energy: -189.221 Base-Backbone interact. energy: -0.939 local terms energy: -189.061916 where: bonds (distance) C4'-P energy: -33.945 bonds (distance) P-C4' energy: -36.748 flat angles C4'-P-C4' energy: -37.743 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -54.252 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: 4 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -609.687454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.687454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.746724 (E_RNA) where: Base-Base interactions energy: -428.923 where: short stacking energy: -189.928 Base-Backbone interact. energy: -0.674 local terms energy: -180.149659 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -32.266 flat angles C4'-P-C4' energy: -39.952 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -53.203 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -595.035514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.035514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.057974 (E_RNA) where: Base-Base interactions energy: -415.917 where: short stacking energy: -192.371 Base-Backbone interact. energy: -0.593 local terms energy: -178.547506 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -37.485 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -55.562 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -580.730259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.730259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.847451 (E_RNA) where: Base-Base interactions energy: -398.608 where: short stacking energy: -182.289 Base-Backbone interact. energy: 1.474 local terms energy: -183.713320 where: bonds (distance) C4'-P energy: -34.493 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -39.367 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -53.058 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: 132 Temperature: 1.150000 Total energy: -468.557857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.557857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.561736 (E_RNA) where: Base-Base interactions energy: -314.453 where: short stacking energy: -145.329 Base-Backbone interact. energy: -0.640 local terms energy: -153.468292 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -36.313 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -37.141 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: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -543.944435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.944435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.362874 (E_RNA) where: Base-Base interactions energy: -376.495 where: short stacking energy: -182.748 Base-Backbone interact. energy: -0.348 local terms energy: -167.519844 where: bonds (distance) C4'-P energy: -31.189 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -35.916 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -54.077 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: 8, replica: 7 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -385.142947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.142947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.208817 (E_RNA) where: Base-Base interactions energy: -258.108 where: short stacking energy: -123.123 Base-Backbone interact. energy: -0.187 local terms energy: -126.913658 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -29.762 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -320.525401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.525401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.629805 (E_RNA) where: Base-Base interactions energy: -191.417 where: short stacking energy: -97.453 Base-Backbone interact. energy: -0.557 local terms energy: -128.655586 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -19.909 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: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -345.406104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.406104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.610079 (E_RNA) where: Base-Base interactions energy: -216.613 where: short stacking energy: -107.317 Base-Backbone interact. energy: -0.264 local terms energy: -128.732935 where: bonds (distance) C4'-P energy: -30.749 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -24.692 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: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -638.462761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.462761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.581207 (E_RNA) where: Base-Base interactions energy: -445.584 where: short stacking energy: -200.255 Base-Backbone interact. energy: -0.182 local terms energy: -192.814355 where: bonds (distance) C4'-P energy: -35.418 bonds (distance) P-C4' energy: -32.748 flat angles C4'-P-C4' energy: -40.158 flat angles P-C4'-P energy: -31.959 tors. eta vs tors. theta energy: -52.531 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -617.535585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.535585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.557139 (E_RNA) where: Base-Base interactions energy: -442.625 where: short stacking energy: -202.275 Base-Backbone interact. energy: -0.596 local terms energy: -174.336112 where: bonds (distance) C4'-P energy: -31.731 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: -52.027 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -602.032776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.032776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.032871 (E_RNA) where: Base-Base interactions energy: -417.111 where: short stacking energy: -181.192 Base-Backbone interact. energy: -0.675 local terms energy: -184.246355 where: bonds (distance) C4'-P energy: -32.662 bonds (distance) P-C4' energy: -37.726 flat angles C4'-P-C4' energy: -36.727 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.000 (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: 133 Temperature: 1.050000 Total energy: -581.024946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.024946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.108793 (E_RNA) where: Base-Base interactions energy: -412.804 where: short stacking energy: -190.691 Base-Backbone interact. energy: -0.145 local terms energy: -168.159905 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -35.734 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -53.041 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -561.916299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.916299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.130692 (E_RNA) where: Base-Base interactions energy: -382.317 where: short stacking energy: -173.269 Base-Backbone interact. energy: -0.469 local terms energy: -179.344227 where: bonds (distance) C4'-P energy: -34.317 bonds (distance) P-C4' energy: -31.056 flat angles C4'-P-C4' energy: -39.686 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -561.927897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.927897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.173988 (E_RNA) where: Base-Base interactions energy: -390.244 where: short stacking energy: -176.191 Base-Backbone interact. energy: -0.032 local terms energy: -171.898094 where: bonds (distance) C4'-P energy: -31.527 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -54.389 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -455.595531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.595531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.777341 (E_RNA) where: Base-Base interactions energy: -319.356 where: short stacking energy: -143.899 Base-Backbone interact. energy: 3.411 local terms energy: -139.832677 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -36.874 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -380.949097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.949097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.307639 (E_RNA) where: Base-Base interactions energy: -244.433 where: short stacking energy: -114.239 Base-Backbone interact. energy: 0.833 local terms energy: -137.707509 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -37.897 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -24.282 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: 5 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -340.638310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.638310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.985754 (E_RNA) where: Base-Base interactions energy: -214.237 where: short stacking energy: -102.438 Base-Backbone interact. energy: -0.715 local terms energy: -126.033144 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -22.824 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -309.514647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.514647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.879081 (E_RNA) where: Base-Base interactions energy: -190.523 where: short stacking energy: -96.557 Base-Backbone interact. energy: 0.304 local terms energy: -119.659543 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -32.990 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -19.211 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: 1, replica: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -621.624750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.624750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.645878 (E_RNA) where: Base-Base interactions energy: -437.095 where: short stacking energy: -184.730 Base-Backbone interact. energy: -0.735 local terms energy: -183.816048 where: bonds (distance) C4'-P energy: -33.177 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -39.545 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -57.216 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: 134 Temperature: 0.950000 Total energy: -632.460760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.460760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.515523 (E_RNA) where: Base-Base interactions energy: -445.234 where: short stacking energy: -195.682 Base-Backbone interact. energy: -0.269 local terms energy: -187.012346 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -36.499 flat angles C4'-P-C4' energy: -35.413 flat angles P-C4'-P energy: -32.291 tors. eta vs tors. theta energy: -53.011 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: 4 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -626.271962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.271962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.309294 (E_RNA) where: Base-Base interactions energy: -438.543 where: short stacking energy: -185.766 Base-Backbone interact. energy: -0.054 local terms energy: -187.711790 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -38.008 flat angles C4'-P-C4' energy: -40.702 flat angles P-C4'-P energy: -29.011 tors. eta vs tors. theta energy: -51.299 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -588.460265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.460265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.501785 (E_RNA) where: Base-Base interactions energy: -403.425 where: short stacking energy: -191.273 Base-Backbone interact. energy: -0.126 local terms energy: -184.951446 where: bonds (distance) C4'-P energy: -32.688 bonds (distance) P-C4' energy: -33.085 flat angles C4'-P-C4' energy: -36.244 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -57.116 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -567.691710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.691710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.003381 (E_RNA) where: Base-Base interactions energy: -401.511 where: short stacking energy: -159.736 Base-Backbone interact. energy: -1.695 local terms energy: -164.797858 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -47.137 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: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -550.196622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.196622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.474258 (E_RNA) where: Base-Base interactions energy: -381.750 where: short stacking energy: -175.963 Base-Backbone interact. energy: -0.596 local terms energy: -168.128740 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -53.670 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -447.924782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.924782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.441247 (E_RNA) where: Base-Base interactions energy: -311.721 where: short stacking energy: -129.063 Base-Backbone interact. energy: -0.691 local terms energy: -136.029356 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -34.067 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -31.189 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: 7 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -406.546046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.546046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.687928 (E_RNA) where: Base-Base interactions energy: -260.601 where: short stacking energy: -131.221 Base-Backbone interact. energy: -0.141 local terms energy: -145.946156 where: bonds (distance) C4'-P energy: -34.257 bonds (distance) P-C4' energy: -32.508 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -33.339 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: 10 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -333.173174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.173174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.100468 (E_RNA) where: Base-Base interactions energy: -222.777 where: short stacking energy: -94.972 Base-Backbone interact. energy: -1.770 local terms energy: -109.552832 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -20.017 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -331.221041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.221041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.564089 (E_RNA) where: Base-Base interactions energy: -207.768 where: short stacking energy: -96.385 Base-Backbone interact. energy: -0.253 local terms energy: -123.543167 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -33.544 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -18.519 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -645.876168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.876168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.167370 (E_RNA) where: Base-Base interactions energy: -447.171 where: short stacking energy: -199.719 Base-Backbone interact. energy: -0.060 local terms energy: -198.936519 where: bonds (distance) C4'-P energy: -39.551 bonds (distance) P-C4' energy: -38.068 flat angles C4'-P-C4' energy: -39.359 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -57.161 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: 2, replica: 4 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -624.282625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.282625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.349766 (E_RNA) where: Base-Base interactions energy: -442.446 where: short stacking energy: -187.357 Base-Backbone interact. energy: -0.261 local terms energy: -181.642108 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -41.014 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -57.695 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -600.006241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.006241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.265300 (E_RNA) where: Base-Base interactions energy: -421.591 where: short stacking energy: -179.825 Base-Backbone interact. energy: -1.111 local terms energy: -177.563699 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -31.966 flat angles C4'-P-C4' energy: -39.963 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -55.646 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -601.256414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.256414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.292676 (E_RNA) where: Base-Base interactions energy: -420.197 where: short stacking energy: -188.082 Base-Backbone interact. energy: -0.333 local terms energy: -180.762584 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -37.204 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -58.857 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: 135 Temperature: 1.100000 Total energy: -555.104624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.104624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.264157 (E_RNA) where: Base-Base interactions energy: -377.877 where: short stacking energy: -167.297 Base-Backbone interact. energy: -0.196 local terms energy: -177.191372 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -35.721 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -56.464 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -543.061828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.061828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.192579 (E_RNA) where: Base-Base interactions energy: -367.297 where: short stacking energy: -160.169 Base-Backbone interact. energy: -0.702 local terms energy: -175.194108 where: bonds (distance) C4'-P energy: -32.146 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -31.360 tors. eta vs tors. theta energy: -48.167 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: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -463.295148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.295148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.667944 (E_RNA) where: Base-Base interactions energy: -313.317 where: short stacking energy: -147.311 Base-Backbone interact. energy: -1.090 local terms energy: -149.261573 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -38.637 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -399.951446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.951446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.421721 (E_RNA) where: Base-Base interactions energy: -268.727 where: short stacking energy: -125.823 Base-Backbone interact. energy: -0.203 local terms energy: -131.492404 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -25.924 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: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -347.888251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.888251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.446296 (E_RNA) where: Base-Base interactions energy: -217.131 where: short stacking energy: -99.659 Base-Backbone interact. energy: -0.680 local terms energy: -130.635373 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -20.251 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -325.222117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.222117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.611591 (E_RNA) where: Base-Base interactions energy: -203.595 where: short stacking energy: -100.974 Base-Backbone interact. energy: -0.453 local terms energy: -121.563581 where: bonds (distance) C4'-P energy: -31.181 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -16.623 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: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -625.895953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.895953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.993115 (E_RNA) where: Base-Base interactions energy: -439.339 where: short stacking energy: -186.951 Base-Backbone interact. energy: -1.121 local terms energy: -185.533195 where: bonds (distance) C4'-P energy: -33.031 bonds (distance) P-C4' energy: -36.114 flat angles C4'-P-C4' energy: -39.574 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -51.327 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -613.527264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.527264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.632205 (E_RNA) where: Base-Base interactions energy: -430.008 where: short stacking energy: -193.628 Base-Backbone interact. energy: -2.036 local terms energy: -181.588180 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -38.408 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -54.482 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -605.220873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.220873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.673178 (E_RNA) where: Base-Base interactions energy: -423.789 where: short stacking energy: -188.469 Base-Backbone interact. energy: -0.962 local terms energy: -180.922360 where: bonds (distance) C4'-P energy: -32.389 bonds (distance) P-C4' energy: -37.289 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -50.574 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: 4, replica: 2 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -592.002225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.002225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.002225 (E_RNA) where: Base-Base interactions energy: -414.621 where: short stacking energy: -186.677 Base-Backbone interact. energy: -0.007 local terms energy: -177.374579 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -35.173 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -57.697 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -580.775064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.775064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.219475 (E_RNA) where: Base-Base interactions energy: -398.683 where: short stacking energy: -177.199 Base-Backbone interact. energy: -0.244 local terms energy: -182.292295 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -35.123 flat angles C4'-P-C4' energy: -38.886 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -54.567 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: 6, replica: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -538.201858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.201858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.581159 (E_RNA) where: Base-Base interactions energy: -369.978 where: short stacking energy: -156.400 Base-Backbone interact. energy: -0.169 local terms energy: -168.433434 where: bonds (distance) C4'-P energy: -36.538 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -47.220 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -456.811651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.811651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.955023 (E_RNA) where: Base-Base interactions energy: -309.503 where: short stacking energy: -141.814 Base-Backbone interact. energy: 0.686 local terms energy: -148.137533 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -37.785 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: 7 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -394.052260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.052260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.107237 (E_RNA) where: Base-Base interactions energy: -268.774 where: short stacking energy: -123.815 Base-Backbone interact. energy: -0.564 local terms energy: -124.768817 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -28.014 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: 136 Temperature: 1.300000 Total energy: -357.829907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.829907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.393400 (E_RNA) where: Base-Base interactions energy: -231.816 where: short stacking energy: -127.757 Base-Backbone interact. energy: 0.651 local terms energy: -127.227636 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -26.236 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: 5 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -305.661354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.661354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.861300 (E_RNA) where: Base-Base interactions energy: -182.047 where: short stacking energy: -93.191 Base-Backbone interact. energy: 0.424 local terms energy: -124.238155 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -14.121 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -630.973981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.973981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.973981 (E_RNA) where: Base-Base interactions energy: -440.346 where: short stacking energy: -194.651 Base-Backbone interact. energy: -0.240 local terms energy: -190.388081 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -37.916 flat angles C4'-P-C4' energy: -36.720 flat angles P-C4'-P energy: -29.830 tors. eta vs tors. theta energy: -55.014 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -622.017111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.017111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.032580 (E_RNA) where: Base-Base interactions energy: -439.752 where: short stacking energy: -197.926 Base-Backbone interact. energy: -0.944 local terms energy: -181.336301 where: bonds (distance) C4'-P energy: -30.906 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -41.054 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -58.062 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: 137 Temperature: 1.000000 Total energy: -618.846865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.846865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.892352 (E_RNA) where: Base-Base interactions energy: -435.511 where: short stacking energy: -186.265 Base-Backbone interact. energy: -0.572 local terms energy: -182.809872 where: bonds (distance) C4'-P energy: -34.826 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -39.018 flat angles P-C4'-P energy: -29.394 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -587.736163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.736163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.794672 (E_RNA) where: Base-Base interactions energy: -398.049 where: short stacking energy: -182.005 Base-Backbone interact. energy: -0.871 local terms energy: -188.874268 where: bonds (distance) C4'-P energy: -35.842 bonds (distance) P-C4' energy: -36.357 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -57.882 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: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -573.220878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.220878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.389681 (E_RNA) where: Base-Base interactions energy: -393.508 where: short stacking energy: -172.887 Base-Backbone interact. energy: -0.165 local terms energy: -179.715962 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -36.032 flat angles C4'-P-C4' energy: -36.009 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -53.655 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: 9 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -504.382903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.382903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.789971 (E_RNA) where: Base-Base interactions energy: -346.213 where: short stacking energy: -152.554 Base-Backbone interact. energy: -0.964 local terms energy: -157.613304 where: bonds (distance) C4'-P energy: -32.463 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -45.097 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -471.781777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.781777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.916515 (E_RNA) where: Base-Base interactions energy: -322.558 where: short stacking energy: -142.081 Base-Backbone interact. energy: -0.147 local terms energy: -149.211567 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -36.067 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: 137 Temperature: 1.250000 Total energy: -379.364072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.364072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.592832 (E_RNA) where: Base-Base interactions energy: -249.665 where: short stacking energy: -120.666 Base-Backbone interact. energy: -0.260 local terms energy: -129.667773 where: bonds (distance) C4'-P energy: -34.495 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -29.099 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: 137 Temperature: 1.300000 Total energy: -403.222088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.222088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.588944 (E_RNA) where: Base-Base interactions energy: -276.063 where: short stacking energy: -131.221 Base-Backbone interact. energy: -1.610 local terms energy: -125.916289 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -32.270 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: 5 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -322.146728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.146728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.252237 (E_RNA) where: Base-Base interactions energy: -209.605 where: short stacking energy: -101.534 Base-Backbone interact. energy: -0.089 local terms energy: -112.558180 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -29.637 tors. eta vs tors. theta energy: -15.373 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -635.496887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.496887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.600316 (E_RNA) where: Base-Base interactions energy: -438.269 where: short stacking energy: -197.080 Base-Backbone interact. energy: 0.835 local terms energy: -198.166743 where: bonds (distance) C4'-P energy: -35.203 bonds (distance) P-C4' energy: -33.822 flat angles C4'-P-C4' energy: -42.680 flat angles P-C4'-P energy: -30.342 tors. eta vs tors. theta energy: -56.120 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -627.675844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.675844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.722655 (E_RNA) where: Base-Base interactions energy: -437.451 where: short stacking energy: -191.418 Base-Backbone interact. energy: -1.553 local terms energy: -188.718935 where: bonds (distance) C4'-P energy: -35.312 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -37.569 flat angles P-C4'-P energy: -30.065 tors. eta vs tors. theta energy: -55.192 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -627.761515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.761515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.958100 (E_RNA) where: Base-Base interactions energy: -440.579 where: short stacking energy: -201.228 Base-Backbone interact. energy: 0.103 local terms energy: -187.482229 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -33.631 flat angles C4'-P-C4' energy: -39.990 flat angles P-C4'-P energy: -28.951 tors. eta vs tors. theta energy: -54.410 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -585.994964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.994964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.491162 (E_RNA) where: Base-Base interactions energy: -406.962 where: short stacking energy: -182.408 Base-Backbone interact. energy: -0.048 local terms energy: -179.481062 where: bonds (distance) C4'-P energy: -32.058 bonds (distance) P-C4' energy: -32.498 flat angles C4'-P-C4' energy: -35.244 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -55.562 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: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -575.421731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.421731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.644246 (E_RNA) where: Base-Base interactions energy: -396.450 where: short stacking energy: -178.184 Base-Backbone interact. energy: 1.053 local terms energy: -180.247165 where: bonds (distance) C4'-P energy: -31.067 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -41.275 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -55.385 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -551.635730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.635730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.258723 (E_RNA) where: Base-Base interactions energy: -388.072 where: short stacking energy: -172.335 Base-Backbone interact. energy: -0.290 local terms energy: -163.896480 where: bonds (distance) C4'-P energy: -35.161 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -48.813 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: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -496.525129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.525129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.559832 (E_RNA) where: Base-Base interactions energy: -332.729 where: short stacking energy: -151.654 Base-Backbone interact. energy: -0.030 local terms energy: -163.801020 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -36.627 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -43.152 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -385.794502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.794502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.089751 (E_RNA) where: Base-Base interactions energy: -253.072 where: short stacking energy: -116.143 Base-Backbone interact. energy: -1.371 local terms energy: -131.646594 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -25.185 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -435.539023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.539023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.539802 (E_RNA) where: Base-Base interactions energy: -296.206 where: short stacking energy: -122.518 Base-Backbone interact. energy: -0.597 local terms energy: -138.736821 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -33.816 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: 10, replica: 5 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -314.000788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.000788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.207525 (E_RNA) where: Base-Base interactions energy: -187.884 where: short stacking energy: -107.783 Base-Backbone interact. energy: -0.164 local terms energy: -126.159314 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -21.657 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -630.618332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.618332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.756498 (E_RNA) where: Base-Base interactions energy: -432.089 where: short stacking energy: -194.576 Base-Backbone interact. energy: -0.936 local terms energy: -197.731068 where: bonds (distance) C4'-P energy: -34.381 bonds (distance) P-C4' energy: -35.545 flat angles C4'-P-C4' energy: -39.039 flat angles P-C4'-P energy: -30.250 tors. eta vs tors. theta energy: -58.515 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -627.432657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.432657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.624909 (E_RNA) where: Base-Base interactions energy: -439.550 where: short stacking energy: -193.539 Base-Backbone interact. energy: -0.420 local terms energy: -187.654403 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -37.977 flat angles C4'-P-C4' energy: -35.888 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -58.010 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -627.108583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.108583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.142254 (E_RNA) where: Base-Base interactions energy: -439.818 where: short stacking energy: -187.045 Base-Backbone interact. energy: -0.286 local terms energy: -187.037704 where: bonds (distance) C4'-P energy: -32.624 bonds (distance) P-C4' energy: -33.058 flat angles C4'-P-C4' energy: -38.030 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -57.054 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: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -581.533831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.533831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.686973 (E_RNA) where: Base-Base interactions energy: -403.979 where: short stacking energy: -176.078 Base-Backbone interact. energy: -0.094 local terms energy: -177.613212 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -36.504 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -54.816 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: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -566.440015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.440015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.067413 (E_RNA) where: Base-Base interactions energy: -392.107 where: short stacking energy: -179.379 Base-Backbone interact. energy: -0.023 local terms energy: -174.937119 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -34.144 flat angles C4'-P-C4' energy: -35.749 flat angles P-C4'-P energy: -28.349 tors. eta vs tors. theta energy: -51.642 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -589.746374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.746374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.879147 (E_RNA) where: Base-Base interactions energy: -421.342 where: short stacking energy: -190.000 Base-Backbone interact. energy: -0.044 local terms energy: -168.493376 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -53.099 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: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -511.692588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.692588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.940908 (E_RNA) where: Base-Base interactions energy: -370.890 where: short stacking energy: -155.103 Base-Backbone interact. energy: -0.985 local terms energy: -140.065736 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -37.305 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -44.861 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: 10 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -389.669435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.669435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.754974 (E_RNA) where: Base-Base interactions energy: -255.806 where: short stacking energy: -102.327 Base-Backbone interact. energy: 0.558 local terms energy: -134.506526 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -26.980 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: 7 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -401.298558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.298558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.455822 (E_RNA) where: Base-Base interactions energy: -257.459 where: short stacking energy: -121.171 Base-Backbone interact. energy: -0.182 local terms energy: -143.815368 where: bonds (distance) C4'-P energy: -32.083 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -31.564 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: 5 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -297.664147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.664147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.018495 (E_RNA) where: Base-Base interactions energy: -189.104 where: short stacking energy: -95.631 Base-Backbone interact. energy: 1.291 local terms energy: -110.204872 where: bonds (distance) C4'-P energy: -34.354 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -16.079 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -634.255373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.255373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.398013 (E_RNA) where: Base-Base interactions energy: -444.430 where: short stacking energy: -198.546 Base-Backbone interact. energy: -2.190 local terms energy: -187.777590 where: bonds (distance) C4'-P energy: -32.208 bonds (distance) P-C4' energy: -34.290 flat angles C4'-P-C4' energy: -36.520 flat angles P-C4'-P energy: -29.573 tors. eta vs tors. theta energy: -55.186 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: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -621.078229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.078229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.092200 (E_RNA) where: Base-Base interactions energy: -438.786 where: short stacking energy: -189.269 Base-Backbone interact. energy: -0.482 local terms energy: -181.824144 where: bonds (distance) C4'-P energy: -33.701 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -36.572 flat angles P-C4'-P energy: -28.383 tors. eta vs tors. theta energy: -51.548 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -611.891752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.891752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.016287 (E_RNA) where: Base-Base interactions energy: -434.117 where: short stacking energy: -177.387 Base-Backbone interact. energy: -0.308 local terms energy: -177.592069 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -28.613 tors. eta vs tors. theta energy: -52.019 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -593.520772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.520772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.547141 (E_RNA) where: Base-Base interactions energy: -406.568 where: short stacking energy: -184.142 Base-Backbone interact. energy: -0.239 local terms energy: -186.739879 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -34.241 flat angles C4'-P-C4' energy: -36.266 flat angles P-C4'-P energy: -28.358 tors. eta vs tors. theta energy: -58.530 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: 9 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -596.293897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.293897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.428116 (E_RNA) where: Base-Base interactions energy: -431.659 where: short stacking energy: -186.477 Base-Backbone interact. energy: -0.641 local terms energy: -164.128190 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -53.002 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -569.476006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.476006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.009963 (E_RNA) where: Base-Base interactions energy: -396.064 where: short stacking energy: -174.931 Base-Backbone interact. energy: 0.819 local terms energy: -174.764932 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -34.087 flat angles C4'-P-C4' energy: -36.273 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -54.122 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: 7, replica: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -439.001374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.001374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.196320 (E_RNA) where: Base-Base interactions energy: -306.750 where: short stacking energy: -140.874 Base-Backbone interact. energy: -1.563 local terms energy: -130.883717 where: bonds (distance) C4'-P energy: -32.009 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -31.681 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -495.791712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.791712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.840939 (E_RNA) where: Base-Base interactions energy: -350.273 where: short stacking energy: -156.787 Base-Backbone interact. energy: -0.015 local terms energy: -145.553775 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -46.555 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: 7 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -451.207930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.207930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.423912 (E_RNA) where: Base-Base interactions energy: -305.299 where: short stacking energy: -134.961 Base-Backbone interact. energy: -0.326 local terms energy: -145.799177 where: bonds (distance) C4'-P energy: -33.299 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -37.218 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -307.375752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.375752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.589151 (E_RNA) where: Base-Base interactions energy: -185.500 where: short stacking energy: -92.292 Base-Backbone interact. energy: 0.549 local terms energy: -122.638508 where: bonds (distance) C4'-P energy: -31.773 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -15.075 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -637.232588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.232588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.268251 (E_RNA) where: Base-Base interactions energy: -451.201 where: short stacking energy: -194.383 Base-Backbone interact. energy: -0.051 local terms energy: -186.016567 where: bonds (distance) C4'-P energy: -31.841 bonds (distance) P-C4' energy: -34.619 flat angles C4'-P-C4' energy: -38.095 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -53.759 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: 4 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -623.359042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.359042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.802730 (E_RNA) where: Base-Base interactions energy: -441.449 where: short stacking energy: -189.114 Base-Backbone interact. energy: -0.839 local terms energy: -181.515363 where: bonds (distance) C4'-P energy: -35.009 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -35.240 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -53.182 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: 3, replica: 6 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -621.459988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.459988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.599906 (E_RNA) where: Base-Base interactions energy: -431.320 where: short stacking energy: -193.723 Base-Backbone interact. energy: 0.429 local terms energy: -190.708178 where: bonds (distance) C4'-P energy: -32.555 bonds (distance) P-C4' energy: -35.797 flat angles C4'-P-C4' energy: -38.882 flat angles P-C4'-P energy: -29.521 tors. eta vs tors. theta energy: -53.954 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -581.686785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.686785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.252564 (E_RNA) where: Base-Base interactions energy: -398.405 where: short stacking energy: -183.952 Base-Backbone interact. energy: -1.491 local terms energy: -182.356558 where: bonds (distance) C4'-P energy: -32.464 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -36.058 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -58.040 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -600.604879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.604879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.605713 (E_RNA) where: Base-Base interactions energy: -430.550 where: short stacking energy: -192.038 Base-Backbone interact. energy: -1.527 local terms energy: -168.529130 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -37.019 flat angles P-C4'-P energy: -30.349 tors. eta vs tors. theta energy: -51.386 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: 141 Temperature: 1.150000 Total energy: -556.858163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.858163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.230259 (E_RNA) where: Base-Base interactions energy: -388.364 where: short stacking energy: -186.166 Base-Backbone interact. energy: -0.045 local terms energy: -168.821089 where: bonds (distance) C4'-P energy: -33.744 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -40.399 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -53.779 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: 141 Temperature: 1.200000 Total energy: -421.674242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.674242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.815609 (E_RNA) where: Base-Base interactions energy: -298.047 where: short stacking energy: -136.331 Base-Backbone interact. energy: -1.161 local terms energy: -122.607649 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -30.314 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: 141 Temperature: 1.250000 Total energy: -465.027307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.027307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.370292 (E_RNA) where: Base-Base interactions energy: -308.306 where: short stacking energy: -130.939 Base-Backbone interact. energy: -0.377 local terms energy: -156.687874 where: bonds (distance) C4'-P energy: -31.572 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -36.399 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -31.774 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -452.697575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.697575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.062005 (E_RNA) where: Base-Base interactions energy: -321.724 where: short stacking energy: -136.159 Base-Backbone interact. energy: -0.494 local terms energy: -130.843672 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -37.606 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -301.037944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.037944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.552597 (E_RNA) where: Base-Base interactions energy: -211.318 where: short stacking energy: -99.565 Base-Backbone interact. energy: -0.489 local terms energy: -89.744938 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -11.563 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -21.400 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -635.252032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.252032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.260183 (E_RNA) where: Base-Base interactions energy: -451.110 where: short stacking energy: -192.925 Base-Backbone interact. energy: -0.056 local terms energy: -184.094473 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -38.946 flat angles C4'-P-C4' energy: -39.495 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -51.545 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: 142 Temperature: 0.950000 Total energy: -621.727657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.727657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.902620 (E_RNA) where: Base-Base interactions energy: -432.109 where: short stacking energy: -190.501 Base-Backbone interact. energy: -0.254 local terms energy: -189.539625 where: bonds (distance) C4'-P energy: -32.722 bonds (distance) P-C4' energy: -34.310 flat angles C4'-P-C4' energy: -37.206 flat angles P-C4'-P energy: -30.196 tors. eta vs tors. theta energy: -55.107 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -614.197353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.197353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.198078 (E_RNA) where: Base-Base interactions energy: -436.849 where: short stacking energy: -193.182 Base-Backbone interact. energy: -0.585 local terms energy: -176.763650 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -35.926 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -53.882 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: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -582.339989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.339989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.631531 (E_RNA) where: Base-Base interactions energy: -410.283 where: short stacking energy: -182.400 Base-Backbone interact. energy: -0.615 local terms energy: -171.733532 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -38.460 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -54.142 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: 5, replica: 9 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -584.627571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.627571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.677229 (E_RNA) where: Base-Base interactions energy: -409.220 where: short stacking energy: -179.312 Base-Backbone interact. energy: -0.176 local terms energy: -175.281696 where: bonds (distance) C4'-P energy: -30.904 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -36.694 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -47.812 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: 142 Temperature: 1.150000 Total energy: -566.120055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.120055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.237981 (E_RNA) where: Base-Base interactions energy: -391.545 where: short stacking energy: -173.094 Base-Backbone interact. energy: -0.247 local terms energy: -174.445589 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -36.203 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -53.419 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: 7 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -456.309022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.309022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.662358 (E_RNA) where: Base-Base interactions energy: -318.064 where: short stacking energy: -154.613 Base-Backbone interact. energy: -0.068 local terms energy: -138.530392 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -38.511 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -447.307442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.307442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.330316 (E_RNA) where: Base-Base interactions energy: -313.283 where: short stacking energy: -138.843 Base-Backbone interact. energy: -0.434 local terms energy: -133.613814 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -32.763 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: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -434.204602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.204602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.590308 (E_RNA) where: Base-Base interactions energy: -299.488 where: short stacking energy: -141.894 Base-Backbone interact. energy: -0.357 local terms energy: -134.745310 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -34.839 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: 10, replica: 5 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -308.656791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.656791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.852833 (E_RNA) where: Base-Base interactions energy: -169.362 where: short stacking energy: -79.652 Base-Backbone interact. energy: -0.310 local terms energy: -139.180399 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -16.879 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -638.515310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.515310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.560887 (E_RNA) where: Base-Base interactions energy: -447.009 where: short stacking energy: -199.408 Base-Backbone interact. energy: -0.034 local terms energy: -191.517826 where: bonds (distance) C4'-P energy: -33.132 bonds (distance) P-C4' energy: -35.485 flat angles C4'-P-C4' energy: -36.650 flat angles P-C4'-P energy: -29.293 tors. eta vs tors. theta energy: -56.956 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: 143 Temperature: 0.950000 Total energy: -635.940699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.940699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.120011 (E_RNA) where: Base-Base interactions energy: -443.246 where: short stacking energy: -204.780 Base-Backbone interact. energy: -0.067 local terms energy: -192.806476 where: bonds (distance) C4'-P energy: -35.565 bonds (distance) P-C4' energy: -40.223 flat angles C4'-P-C4' energy: -36.890 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -52.741 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: 143 Temperature: 1.000000 Total energy: -621.327715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.327715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.464270 (E_RNA) where: Base-Base interactions energy: -438.332 where: short stacking energy: -188.964 Base-Backbone interact. energy: -0.135 local terms energy: -182.997382 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -39.485 flat angles P-C4'-P energy: -29.936 tors. eta vs tors. theta energy: -53.390 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -595.176743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.176743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.333826 (E_RNA) where: Base-Base interactions energy: -418.886 where: short stacking energy: -188.833 Base-Backbone interact. energy: -0.294 local terms energy: -176.153880 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -35.400 flat angles C4'-P-C4' energy: -35.920 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -53.845 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: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -582.973094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.973094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.124115 (E_RNA) where: Base-Base interactions energy: -396.930 where: short stacking energy: -178.836 Base-Backbone interact. energy: -0.776 local terms energy: -185.418079 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -40.026 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -57.422 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -560.913838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.913838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.384096 (E_RNA) where: Base-Base interactions energy: -391.010 where: short stacking energy: -178.908 Base-Backbone interact. energy: -0.101 local terms energy: -170.273112 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -36.949 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -55.004 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -473.839211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.839211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.987590 (E_RNA) where: Base-Base interactions energy: -323.131 where: short stacking energy: -152.239 Base-Backbone interact. energy: -0.135 local terms energy: -150.721020 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -36.549 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -43.248 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: 143 Temperature: 1.250000 Total energy: -451.490994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.490994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.857118 (E_RNA) where: Base-Base interactions energy: -316.491 where: short stacking energy: -152.708 Base-Backbone interact. energy: -0.232 local terms energy: -135.134569 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -16.496 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -34.829 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: 9, replica: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -427.216853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.216853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.249510 (E_RNA) where: Base-Base interactions energy: -291.074 where: short stacking energy: -145.172 Base-Backbone interact. energy: 2.169 local terms energy: -138.344090 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -36.209 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: 143 Temperature: 1.350000 Total energy: -290.601807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.601807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.113563 (E_RNA) where: Base-Base interactions energy: -168.336 where: short stacking energy: -72.672 Base-Backbone interact. energy: 0.045 local terms energy: -122.822566 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -11.785 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: 144 Temperature: 0.900000 Total energy: -630.001675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.001675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.052776 (E_RNA) where: Base-Base interactions energy: -438.484 where: short stacking energy: -194.881 Base-Backbone interact. energy: -0.231 local terms energy: -191.337729 where: bonds (distance) C4'-P energy: -36.142 bonds (distance) P-C4' energy: -36.341 flat angles C4'-P-C4' energy: -39.894 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -54.916 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -617.870292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.870292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.278497 (E_RNA) where: Base-Base interactions energy: -433.908 where: short stacking energy: -181.136 Base-Backbone interact. energy: -0.030 local terms energy: -184.340365 where: bonds (distance) C4'-P energy: -35.780 bonds (distance) P-C4' energy: -36.448 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -51.933 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: 3, replica: 9 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -614.714837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.714837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.076872 (E_RNA) where: Base-Base interactions energy: -428.058 where: short stacking energy: -188.613 Base-Backbone interact. energy: -0.201 local terms energy: -186.818031 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -38.252 flat angles C4'-P-C4' energy: -39.516 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -56.016 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -603.432056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.432056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.464298 (E_RNA) where: Base-Base interactions energy: -431.300 where: short stacking energy: -194.465 Base-Backbone interact. energy: -0.216 local terms energy: -171.948938 where: bonds (distance) C4'-P energy: -31.312 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -56.379 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -585.008046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.008046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.475548 (E_RNA) where: Base-Base interactions energy: -410.072 where: short stacking energy: -175.186 Base-Backbone interact. energy: -0.381 local terms energy: -175.022870 where: bonds (distance) C4'-P energy: -33.893 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -58.097 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: 6, replica: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -549.913187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.913187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.047753 (E_RNA) where: Base-Base interactions energy: -396.935 where: short stacking energy: -162.380 Base-Backbone interact. energy: -0.724 local terms energy: -152.388934 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -50.117 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: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -482.508659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.508659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.608370 (E_RNA) where: Base-Base interactions energy: -324.357 where: short stacking energy: -149.939 Base-Backbone interact. energy: -0.022 local terms energy: -158.229355 where: bonds (distance) C4'-P energy: -32.146 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -43.219 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -439.960637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.960637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.530547 (E_RNA) where: Base-Base interactions energy: -300.817 where: short stacking energy: -137.133 Base-Backbone interact. energy: -0.450 local terms energy: -139.262846 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -32.411 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -27.912 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -388.491064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.491064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.501291 (E_RNA) where: Base-Base interactions energy: -270.911 where: short stacking energy: -118.503 Base-Backbone interact. energy: -0.966 local terms energy: -116.623798 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -33.389 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -27.807 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: 10, replica: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -279.523566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.523566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.681728 (E_RNA) where: Base-Base interactions energy: -166.449 where: short stacking energy: -84.854 Base-Backbone interact. energy: -0.166 local terms energy: -113.066298 where: bonds (distance) C4'-P energy: -31.239 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -16.369 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -17.048 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: 145 Temperature: 0.900000 Total energy: -634.317731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.317731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.317731 (E_RNA) where: Base-Base interactions energy: -451.598 where: short stacking energy: -200.123 Base-Backbone interact. energy: -0.101 local terms energy: -182.619181 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -42.211 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -54.923 Dist. restrs. and SS energy: -0.000 (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: 145 Temperature: 0.950000 Total energy: -619.799956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.799956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.848252 (E_RNA) where: Base-Base interactions energy: -433.380 where: short stacking energy: -185.357 Base-Backbone interact. energy: -0.015 local terms energy: -186.452682 where: bonds (distance) C4'-P energy: -37.993 bonds (distance) P-C4' energy: -32.135 flat angles C4'-P-C4' energy: -36.924 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -53.615 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: 145 Temperature: 1.000000 Total energy: -607.516708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.516708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.591099 (E_RNA) where: Base-Base interactions energy: -431.937 where: short stacking energy: -190.969 Base-Backbone interact. energy: -0.311 local terms energy: -175.343077 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -35.638 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -30.932 tors. eta vs tors. theta energy: -46.209 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: 145 Temperature: 1.050000 Total energy: -600.069953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.069953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.296564 (E_RNA) where: Base-Base interactions energy: -420.794 where: short stacking energy: -188.333 Base-Backbone interact. energy: -1.968 local terms energy: -177.534173 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -37.570 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -564.340163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.340163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.636819 (E_RNA) where: Base-Base interactions energy: -387.704 where: short stacking energy: -179.526 Base-Backbone interact. energy: -0.897 local terms energy: -176.035359 where: bonds (distance) C4'-P energy: -36.143 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -38.348 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -56.117 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -548.745792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.745792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.992945 (E_RNA) where: Base-Base interactions energy: -377.776 where: short stacking energy: -169.161 Base-Backbone interact. energy: -0.547 local terms energy: -170.670171 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -33.422 flat angles C4'-P-C4' energy: -35.508 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -481.040043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.040043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.182018 (E_RNA) where: Base-Base interactions energy: -323.628 where: short stacking energy: -141.614 Base-Backbone interact. energy: -0.757 local terms energy: -156.797028 where: bonds (distance) C4'-P energy: -33.572 bonds (distance) P-C4' energy: -31.796 flat angles C4'-P-C4' energy: -37.110 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -31.737 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: 145 Temperature: 1.250000 Total energy: -437.869363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.869363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.115224 (E_RNA) where: Base-Base interactions energy: -313.076 where: short stacking energy: -144.653 Base-Backbone interact. energy: -1.061 local terms energy: -123.978285 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -32.649 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -34.877 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: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -326.887228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.887228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.081204 (E_RNA) where: Base-Base interactions energy: -202.376 where: short stacking energy: -111.483 Base-Backbone interact. energy: -0.892 local terms energy: -123.812661 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -24.722 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: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -292.656142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.656142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.795015 (E_RNA) where: Base-Base interactions energy: -180.815 where: short stacking energy: -87.768 Base-Backbone interact. energy: -0.298 local terms energy: -111.682447 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -13.455 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: 146 Temperature: 0.900000 Total energy: -626.215829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.215829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.246357 (E_RNA) where: Base-Base interactions energy: -442.339 where: short stacking energy: -196.816 Base-Backbone interact. energy: -1.441 local terms energy: -182.466258 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -33.746 flat angles C4'-P-C4' energy: -36.376 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -53.717 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -619.079828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.079828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.163524 (E_RNA) where: Base-Base interactions energy: -444.632 where: short stacking energy: -196.083 Base-Backbone interact. energy: -0.272 local terms energy: -174.259209 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -33.812 flat angles C4'-P-C4' energy: -36.080 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -56.104 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -627.863154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.863154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.928513 (E_RNA) where: Base-Base interactions energy: -430.255 where: short stacking energy: -192.832 Base-Backbone interact. energy: -0.573 local terms energy: -197.100838 where: bonds (distance) C4'-P energy: -34.211 bonds (distance) P-C4' energy: -34.240 flat angles C4'-P-C4' energy: -40.596 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -59.590 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: 1 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -611.151537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.151537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.226648 (E_RNA) where: Base-Base interactions energy: -414.747 where: short stacking energy: -187.079 Base-Backbone interact. energy: -0.570 local terms energy: -195.909475 where: bonds (distance) C4'-P energy: -32.716 bonds (distance) P-C4' energy: -38.114 flat angles C4'-P-C4' energy: -39.752 flat angles P-C4'-P energy: -29.749 tors. eta vs tors. theta energy: -55.577 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: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -589.265843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.265843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.293696 (E_RNA) where: Base-Base interactions energy: -403.188 where: short stacking energy: -174.194 Base-Backbone interact. energy: -0.299 local terms energy: -185.806761 where: bonds (distance) C4'-P energy: -37.763 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -57.008 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -584.539711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.539711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.732839 (E_RNA) where: Base-Base interactions energy: -403.389 where: short stacking energy: -188.519 Base-Backbone interact. energy: -0.282 local terms energy: -181.062691 where: bonds (distance) C4'-P energy: -31.560 bonds (distance) P-C4' energy: -33.196 flat angles C4'-P-C4' energy: -37.031 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -53.782 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: 146 Temperature: 1.200000 Total energy: -447.432031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.432031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.599273 (E_RNA) where: Base-Base interactions energy: -307.266 where: short stacking energy: -142.030 Base-Backbone interact. energy: -0.726 local terms energy: -139.607851 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -30.622 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -466.126593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.126593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.540116 (E_RNA) where: Base-Base interactions energy: -323.918 where: short stacking energy: -151.373 Base-Backbone interact. energy: -0.269 local terms energy: -142.352366 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -36.782 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -321.223050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.223050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.016866 (E_RNA) where: Base-Base interactions energy: -195.240 where: short stacking energy: -95.136 Base-Backbone interact. energy: -0.014 local terms energy: -126.762233 where: bonds (distance) C4'-P energy: -32.094 bonds (distance) P-C4' energy: -34.183 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -13.195 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -332.057918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.057918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.381008 (E_RNA) where: Base-Base interactions energy: -208.300 where: short stacking energy: -106.115 Base-Backbone interact. energy: -1.034 local terms energy: -123.047095 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -28.612 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: 9 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -627.419529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.419529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.618412 (E_RNA) where: Base-Base interactions energy: -440.413 where: short stacking energy: -186.923 Base-Backbone interact. energy: -1.516 local terms energy: -185.689676 where: bonds (distance) C4'-P energy: -33.320 bonds (distance) P-C4' energy: -36.962 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -53.285 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: 147 Temperature: 0.950000 Total energy: -618.707778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.707778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.707778 (E_RNA) where: Base-Base interactions energy: -433.691 where: short stacking energy: -195.234 Base-Backbone interact. energy: -0.064 local terms energy: -184.952410 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -35.153 flat angles C4'-P-C4' energy: -39.067 flat angles P-C4'-P energy: -30.000 tors. eta vs tors. theta energy: -52.485 Dist. restrs. and SS energy: -0.000 (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: 147 Temperature: 1.000000 Total energy: -614.962054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.962054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.130869 (E_RNA) where: Base-Base interactions energy: -431.729 where: short stacking energy: -193.906 Base-Backbone interact. energy: -2.446 local terms energy: -180.956135 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -37.397 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -55.126 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -584.958425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.958425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.188423 (E_RNA) where: Base-Base interactions energy: -408.196 where: short stacking energy: -185.030 Base-Backbone interact. energy: -0.626 local terms energy: -176.366802 where: bonds (distance) C4'-P energy: -33.450 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -56.692 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -597.812067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.812067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.875785 (E_RNA) where: Base-Base interactions energy: -406.627 where: short stacking energy: -182.053 Base-Backbone interact. energy: -0.970 local terms energy: -190.279409 where: bonds (distance) C4'-P energy: -35.738 bonds (distance) P-C4' energy: -33.565 flat angles C4'-P-C4' energy: -42.877 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -52.435 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -575.885126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.885126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.245799 (E_RNA) where: Base-Base interactions energy: -395.277 where: short stacking energy: -192.316 Base-Backbone interact. energy: 0.023 local terms energy: -180.991589 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -29.483 tors. eta vs tors. theta energy: -57.177 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -473.957254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.957254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.048688 (E_RNA) where: Base-Base interactions energy: -317.818 where: short stacking energy: -143.675 Base-Backbone interact. energy: -0.400 local terms energy: -155.830614 where: bonds (distance) C4'-P energy: -35.144 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -37.000 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: 7 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -453.520959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.520959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.831055 (E_RNA) where: Base-Base interactions energy: -325.925 where: short stacking energy: -150.752 Base-Backbone interact. energy: -0.744 local terms energy: -127.162890 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -6.389 tors. eta vs tors. theta energy: -38.252 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -332.464013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.464013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.781867 (E_RNA) where: Base-Base interactions energy: -201.190 where: short stacking energy: -116.420 Base-Backbone interact. energy: -0.824 local terms energy: -130.768106 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -33.597 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -24.230 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: 5 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -332.301643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.301643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.390420 (E_RNA) where: Base-Base interactions energy: -217.160 where: short stacking energy: -100.821 Base-Backbone interact. energy: -0.809 local terms energy: -114.422018 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -23.286 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -622.639517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.639517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.749910 (E_RNA) where: Base-Base interactions energy: -433.546 where: short stacking energy: -196.277 Base-Backbone interact. energy: -0.008 local terms energy: -189.196347 where: bonds (distance) C4'-P energy: -34.381 bonds (distance) P-C4' energy: -35.753 flat angles C4'-P-C4' energy: -37.986 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -54.993 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -621.562865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.562865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.698913 (E_RNA) where: Base-Base interactions energy: -434.517 where: short stacking energy: -191.498 Base-Backbone interact. energy: -0.016 local terms energy: -187.166332 where: bonds (distance) C4'-P energy: -32.487 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -39.228 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: -57.126 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -603.418519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.418519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.485939 (E_RNA) where: Base-Base interactions energy: -430.313 where: short stacking energy: -186.678 Base-Backbone interact. energy: -0.037 local terms energy: -173.136564 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -40.186 flat angles P-C4'-P energy: -31.933 tors. eta vs tors. theta energy: -53.225 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: 148 Temperature: 1.050000 Total energy: -595.124098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.124098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.477485 (E_RNA) where: Base-Base interactions energy: -410.537 where: short stacking energy: -193.814 Base-Backbone interact. energy: -0.167 local terms energy: -184.773997 where: bonds (distance) C4'-P energy: -30.096 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -37.381 flat angles P-C4'-P energy: -28.851 tors. eta vs tors. theta energy: -56.908 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: 3 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -558.732392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.732392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.757943 (E_RNA) where: Base-Base interactions energy: -382.778 where: short stacking energy: -183.158 Base-Backbone interact. energy: -0.089 local terms energy: -175.890918 where: bonds (distance) C4'-P energy: -32.381 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -36.013 flat angles P-C4'-P energy: -28.431 tors. eta vs tors. theta energy: -53.525 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: 1 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -583.394047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.394047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.436773 (E_RNA) where: Base-Base interactions energy: -423.418 where: short stacking energy: -187.951 Base-Backbone interact. energy: -0.863 local terms energy: -159.155449 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -52.059 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -481.090590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.090590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.248258 (E_RNA) where: Base-Base interactions energy: -336.740 where: short stacking energy: -150.156 Base-Backbone interact. energy: -0.758 local terms energy: -143.750280 where: bonds (distance) C4'-P energy: -33.938 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -36.862 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: 7 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -436.422181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.422181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.481430 (E_RNA) where: Base-Base interactions energy: -308.027 where: short stacking energy: -134.304 Base-Backbone interact. energy: -0.717 local terms energy: -127.737742 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -23.300 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -319.116582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.116582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.405038 (E_RNA) where: Base-Base interactions energy: -191.428 where: short stacking energy: -86.390 Base-Backbone interact. energy: 0.527 local terms energy: -128.503992 where: bonds (distance) C4'-P energy: -30.344 bonds (distance) P-C4' energy: -33.391 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -21.273 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -342.435052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.435052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.614403 (E_RNA) where: Base-Base interactions energy: -220.695 where: short stacking energy: -103.891 Base-Backbone interact. energy: -0.707 local terms energy: -121.212142 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -24.726 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -620.262504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.262504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.304174 (E_RNA) where: Base-Base interactions energy: -432.673 where: short stacking energy: -196.289 Base-Backbone interact. energy: -0.976 local terms energy: -186.654893 where: bonds (distance) C4'-P energy: -35.280 bonds (distance) P-C4' energy: -35.040 flat angles C4'-P-C4' energy: -39.638 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -624.059407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.059407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.061675 (E_RNA) where: Base-Base interactions energy: -431.501 where: short stacking energy: -182.641 Base-Backbone interact. energy: 1.272 local terms energy: -193.832535 where: bonds (distance) C4'-P energy: -36.757 bonds (distance) P-C4' energy: -37.437 flat angles C4'-P-C4' energy: -40.837 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -52.627 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: 4 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -605.765074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.765074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.813996 (E_RNA) where: Base-Base interactions energy: -429.443 where: short stacking energy: -187.119 Base-Backbone interact. energy: -0.420 local terms energy: -175.950941 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -36.464 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -55.620 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: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -584.575320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.575320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.606410 (E_RNA) where: Base-Base interactions energy: -399.839 where: short stacking energy: -175.311 Base-Backbone interact. energy: -0.796 local terms energy: -183.971613 where: bonds (distance) C4'-P energy: -31.358 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -37.520 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -59.218 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -575.826517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.826517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.121289 (E_RNA) where: Base-Base interactions energy: -399.097 where: short stacking energy: -183.766 Base-Backbone interact. energy: 0.197 local terms energy: -177.221419 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -35.276 flat angles C4'-P-C4' energy: -36.116 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -53.962 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -582.715445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.715445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.030826 (E_RNA) where: Base-Base interactions energy: -418.396 where: short stacking energy: -182.410 Base-Backbone interact. energy: -0.753 local terms energy: -163.881519 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -497.680487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.680487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.713210 (E_RNA) where: Base-Base interactions energy: -345.006 where: short stacking energy: -164.947 Base-Backbone interact. energy: -0.386 local terms energy: -152.321494 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -36.295 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -44.057 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -454.889087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.889087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.036067 (E_RNA) where: Base-Base interactions energy: -316.653 where: short stacking energy: -132.137 Base-Backbone interact. energy: -0.358 local terms energy: -138.025282 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -29.189 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: 149 Temperature: 1.300000 Total energy: -321.299852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.299852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.371193 (E_RNA) where: Base-Base interactions energy: -204.903 where: short stacking energy: -114.721 Base-Backbone interact. energy: -0.590 local terms energy: -115.877631 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -19.510 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: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -316.002386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.002386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.587156 (E_RNA) where: Base-Base interactions energy: -212.721 where: short stacking energy: -101.559 Base-Backbone interact. energy: -0.281 local terms energy: -103.585471 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -5.921 tors. eta vs tors. theta energy: -17.467 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -628.985809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.985809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.026302 (E_RNA) where: Base-Base interactions energy: -436.850 where: short stacking energy: -198.710 Base-Backbone interact. energy: -0.143 local terms energy: -192.033169 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -35.483 flat angles C4'-P-C4' energy: -40.833 flat angles P-C4'-P energy: -32.342 tors. eta vs tors. theta energy: -54.397 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -614.977345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.977345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.548177 (E_RNA) where: Base-Base interactions energy: -433.965 where: short stacking energy: -194.049 Base-Backbone interact. energy: 0.134 local terms energy: -181.717229 where: bonds (distance) C4'-P energy: -30.459 bonds (distance) P-C4' energy: -33.956 flat angles C4'-P-C4' energy: -35.996 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -54.101 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: 3, replica: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -627.076678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.076678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.076678 (E_RNA) where: Base-Base interactions energy: -437.026 where: short stacking energy: -190.932 Base-Backbone interact. energy: -0.113 local terms energy: -189.937047 where: bonds (distance) C4'-P energy: -31.890 bonds (distance) P-C4' energy: -35.211 flat angles C4'-P-C4' energy: -39.886 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -56.181 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -588.675822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.675822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.750689 (E_RNA) where: Base-Base interactions energy: -412.066 where: short stacking energy: -187.137 Base-Backbone interact. energy: -0.322 local terms energy: -176.361924 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -41.217 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -57.178 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: 150 Temperature: 1.100000 Total energy: -586.260113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.260113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.288533 (E_RNA) where: Base-Base interactions energy: -420.954 where: short stacking energy: -176.719 Base-Backbone interact. energy: 0.549 local terms energy: -165.883970 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -32.834 flat angles C4'-P-C4' energy: -36.193 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -567.815093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.815093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.154449 (E_RNA) where: Base-Base interactions energy: -394.943 where: short stacking energy: -184.302 Base-Backbone interact. energy: -0.065 local terms energy: -173.146311 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -37.436 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -58.567 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: 7 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -470.687254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.687254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.799861 (E_RNA) where: Base-Base interactions energy: -317.338 where: short stacking energy: -134.611 Base-Backbone interact. energy: -0.695 local terms energy: -152.766576 where: bonds (distance) C4'-P energy: -30.977 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -38.628 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -501.562052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.562052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.659618 (E_RNA) where: Base-Base interactions energy: -344.749 where: short stacking energy: -161.059 Base-Backbone interact. energy: -0.126 local terms energy: -156.784491 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -35.883 flat angles P-C4'-P energy: -32.420 tors. eta vs tors. theta energy: -42.871 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: 5 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -315.120440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.120440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.296295 (E_RNA) where: Base-Base interactions energy: -202.822 where: short stacking energy: -91.634 Base-Backbone interact. energy: -1.841 local terms energy: -110.633663 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -18.437 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: 150 Temperature: 1.350000 Total energy: -305.298741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.298741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.616938 (E_RNA) where: Base-Base interactions energy: -193.364 where: short stacking energy: -101.042 Base-Backbone interact. energy: -0.100 local terms energy: -112.152970 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -37.391 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -24.178 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -621.333166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.333166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.456270 (E_RNA) where: Base-Base interactions energy: -432.894 where: short stacking energy: -184.221 Base-Backbone interact. energy: -0.047 local terms energy: -188.514901 where: bonds (distance) C4'-P energy: -35.205 bonds (distance) P-C4' energy: -37.107 flat angles C4'-P-C4' energy: -38.929 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -52.537 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -619.406955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.406955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.494450 (E_RNA) where: Base-Base interactions energy: -435.778 where: short stacking energy: -191.589 Base-Backbone interact. energy: -1.118 local terms energy: -182.598691 where: bonds (distance) C4'-P energy: -32.929 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -41.795 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -52.688 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -616.980026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.980026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.071734 (E_RNA) where: Base-Base interactions energy: -433.792 where: short stacking energy: -180.398 Base-Backbone interact. energy: -0.632 local terms energy: -182.647510 where: bonds (distance) C4'-P energy: -31.308 bonds (distance) P-C4' energy: -38.662 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -54.570 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -606.952589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.952589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.016728 (E_RNA) where: Base-Base interactions energy: -426.780 where: short stacking energy: -191.147 Base-Backbone interact. energy: -1.188 local terms energy: -179.048236 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -38.931 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -55.323 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -578.070491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.070491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.137892 (E_RNA) where: Base-Base interactions energy: -406.925 where: short stacking energy: -175.976 Base-Backbone interact. energy: -0.732 local terms energy: -170.480765 where: bonds (distance) C4'-P energy: -31.917 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -554.844271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.844271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.869238 (E_RNA) where: Base-Base interactions energy: -398.553 where: short stacking energy: -182.682 Base-Backbone interact. energy: -0.978 local terms energy: -155.338779 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -52.851 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -471.564944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.564944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.879497 (E_RNA) where: Base-Base interactions energy: -334.778 where: short stacking energy: -136.845 Base-Backbone interact. energy: -0.725 local terms energy: -136.377019 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -38.433 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: 8, replica: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -502.338389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.338389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.477943 (E_RNA) where: Base-Base interactions energy: -355.269 where: short stacking energy: -159.330 Base-Backbone interact. energy: -0.765 local terms energy: -146.444064 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -39.793 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: 5 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -337.675128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.675128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.721065 (E_RNA) where: Base-Base interactions energy: -217.300 where: short stacking energy: -91.818 Base-Backbone interact. energy: -1.405 local terms energy: -119.016878 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -11.139 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -313.365936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.365936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.484390 (E_RNA) where: Base-Base interactions energy: -196.881 where: short stacking energy: -90.206 Base-Backbone interact. energy: 1.917 local terms energy: -118.520069 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -18.698 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: 9 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -630.730598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.730598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.730598 (E_RNA) where: Base-Base interactions energy: -452.491 where: short stacking energy: -205.651 Base-Backbone interact. energy: -0.053 local terms energy: -178.186800 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -39.169 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -54.708 Dist. restrs. and SS energy: 0.000 (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: 152 Temperature: 0.950000 Total energy: -617.768284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.768284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.823177 (E_RNA) where: Base-Base interactions energy: -429.770 where: short stacking energy: -189.655 Base-Backbone interact. energy: -0.300 local terms energy: -187.752537 where: bonds (distance) C4'-P energy: -34.041 bonds (distance) P-C4' energy: -37.181 flat angles C4'-P-C4' energy: -36.965 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -53.699 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: 4 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -617.351102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.351102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.391168 (E_RNA) where: Base-Base interactions energy: -435.009 where: short stacking energy: -192.058 Base-Backbone interact. energy: -0.104 local terms energy: -182.278289 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -39.284 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: -54.156 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -605.041785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.041785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.065694 (E_RNA) where: Base-Base interactions energy: -423.027 where: short stacking energy: -187.830 Base-Backbone interact. energy: -0.912 local terms energy: -181.126520 where: bonds (distance) C4'-P energy: -30.662 bonds (distance) P-C4' energy: -33.106 flat angles C4'-P-C4' energy: -35.006 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -55.758 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -555.166673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.166673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.378629 (E_RNA) where: Base-Base interactions energy: -382.803 where: short stacking energy: -168.380 Base-Backbone interact. energy: -0.769 local terms energy: -171.806080 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -36.723 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -45.885 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -558.342069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.342069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.663219 (E_RNA) where: Base-Base interactions energy: -395.992 where: short stacking energy: -175.712 Base-Backbone interact. energy: -0.861 local terms energy: -161.810209 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -53.452 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: 152 Temperature: 1.200000 Total energy: -528.105654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.105654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.121229 (E_RNA) where: Base-Base interactions energy: -370.967 where: short stacking energy: -160.574 Base-Backbone interact. energy: -0.743 local terms energy: -156.411175 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -36.906 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -47.014 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -474.697685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.697685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.726928 (E_RNA) where: Base-Base interactions energy: -328.202 where: short stacking energy: -136.459 Base-Backbone interact. energy: -1.127 local terms energy: -145.397780 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -38.228 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -390.949601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.949601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.986178 (E_RNA) where: Base-Base interactions energy: -260.259 where: short stacking energy: -118.058 Base-Backbone interact. energy: 2.326 local terms energy: -133.052942 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -24.459 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: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -328.821038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.821038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.057951 (E_RNA) where: Base-Base interactions energy: -197.519 where: short stacking energy: -115.350 Base-Backbone interact. energy: -0.678 local terms energy: -130.860790 where: bonds (distance) C4'-P energy: -31.746 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -28.431 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: 9 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -626.074539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.074539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.112269 (E_RNA) where: Base-Base interactions energy: -441.202 where: short stacking energy: -190.099 Base-Backbone interact. energy: 0.373 local terms energy: -185.282881 where: bonds (distance) C4'-P energy: -33.586 bonds (distance) P-C4' energy: -33.791 flat angles C4'-P-C4' energy: -38.200 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -54.488 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -621.361499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.361499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.381668 (E_RNA) where: Base-Base interactions energy: -438.053 where: short stacking energy: -193.835 Base-Backbone interact. energy: 1.023 local terms energy: -184.352351 where: bonds (distance) C4'-P energy: -35.708 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -38.722 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -54.302 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: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -617.691931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.691931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.088759 (E_RNA) where: Base-Base interactions energy: -434.571 where: short stacking energy: -187.191 Base-Backbone interact. energy: -0.161 local terms energy: -183.357073 where: bonds (distance) C4'-P energy: -32.657 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -38.028 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -57.800 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -607.857330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.857330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.914174 (E_RNA) where: Base-Base interactions energy: -429.524 where: short stacking energy: -191.469 Base-Backbone interact. energy: -0.057 local terms energy: -178.333309 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -36.921 flat angles P-C4'-P energy: -28.833 tors. eta vs tors. theta energy: -51.404 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: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -535.159012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.159012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.293507 (E_RNA) where: Base-Base interactions energy: -364.731 where: short stacking energy: -165.458 Base-Backbone interact. energy: -0.012 local terms energy: -170.550788 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -40.746 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -46.277 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -559.480133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.480133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.000030 (E_RNA) where: Base-Base interactions energy: -387.443 where: short stacking energy: -173.357 Base-Backbone interact. energy: -1.340 local terms energy: -171.217111 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -55.685 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: 7, replica: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -518.648589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.648589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.851958 (E_RNA) where: Base-Base interactions energy: -358.477 where: short stacking energy: -163.381 Base-Backbone interact. energy: -0.502 local terms energy: -159.872543 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -49.234 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: 7 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -465.296235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.296235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.448658 (E_RNA) where: Base-Base interactions energy: -326.550 where: short stacking energy: -144.745 Base-Backbone interact. energy: -0.609 local terms energy: -138.290209 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -35.420 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -39.259 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -404.798009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.798009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.100065 (E_RNA) where: Base-Base interactions energy: -271.589 where: short stacking energy: -126.095 Base-Backbone interact. energy: -0.768 local terms energy: -132.742804 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -25.834 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -344.763736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.763736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.928839 (E_RNA) where: Base-Base interactions energy: -221.675 where: short stacking energy: -109.088 Base-Backbone interact. energy: -0.268 local terms energy: -122.986060 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -28.516 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -634.026927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.026927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.076266 (E_RNA) where: Base-Base interactions energy: -444.732 where: short stacking energy: -198.292 Base-Backbone interact. energy: -1.086 local terms energy: -188.258663 where: bonds (distance) C4'-P energy: -34.832 bonds (distance) P-C4' energy: -30.929 flat angles C4'-P-C4' energy: -35.942 flat angles P-C4'-P energy: -30.143 tors. eta vs tors. theta energy: -56.412 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: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -622.133545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.133545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.625134 (E_RNA) where: Base-Base interactions energy: -444.043 where: short stacking energy: -195.786 Base-Backbone interact. energy: -0.650 local terms energy: -177.932184 where: bonds (distance) C4'-P energy: -35.353 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -57.444 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: 3, replica: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -601.822611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.822611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.050222 (E_RNA) where: Base-Base interactions energy: -420.680 where: short stacking energy: -175.425 Base-Backbone interact. energy: -1.153 local terms energy: -180.217209 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -36.584 flat angles C4'-P-C4' energy: -36.136 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -51.938 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: 1 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -600.549826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.549826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.682755 (E_RNA) where: Base-Base interactions energy: -423.495 where: short stacking energy: -184.006 Base-Backbone interact. energy: -1.053 local terms energy: -176.134363 where: bonds (distance) C4'-P energy: -33.675 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -49.042 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: 154 Temperature: 1.100000 Total energy: -570.298392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.298392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.385194 (E_RNA) where: Base-Base interactions energy: -391.340 where: short stacking energy: -182.880 Base-Backbone interact. energy: -0.129 local terms energy: -178.915642 where: bonds (distance) C4'-P energy: -32.127 bonds (distance) P-C4' energy: -33.363 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -55.904 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -553.719334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.719334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.885067 (E_RNA) where: Base-Base interactions energy: -391.903 where: short stacking energy: -175.821 Base-Backbone interact. energy: -0.802 local terms energy: -161.180644 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -38.067 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -51.653 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: 154 Temperature: 1.200000 Total energy: -531.992281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.992281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.238542 (E_RNA) where: Base-Base interactions energy: -373.117 where: short stacking energy: -177.817 Base-Backbone interact. energy: 2.645 local terms energy: -161.766429 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -50.335 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: 7 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -460.037498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.037498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.839251 (E_RNA) where: Base-Base interactions energy: -329.193 where: short stacking energy: -146.559 Base-Backbone interact. energy: -0.755 local terms energy: -130.891008 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -38.840 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -393.801065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.801065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.864798 (E_RNA) where: Base-Base interactions energy: -265.312 where: short stacking energy: -128.561 Base-Backbone interact. energy: -0.792 local terms energy: -127.760741 where: bonds (distance) C4'-P energy: -33.499 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -29.817 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: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -317.669123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.669123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.931171 (E_RNA) where: Base-Base interactions energy: -199.302 where: short stacking energy: -103.588 Base-Backbone interact. energy: 1.079 local terms energy: -119.708487 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -23.056 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: 1, replica: 9 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -623.006925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.006925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.141644 (E_RNA) where: Base-Base interactions energy: -438.192 where: short stacking energy: -202.839 Base-Backbone interact. energy: -0.966 local terms energy: -183.983109 where: bonds (distance) C4'-P energy: -32.235 bonds (distance) P-C4' energy: -32.258 flat angles C4'-P-C4' energy: -38.012 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -54.211 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -606.517942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.517942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.543799 (E_RNA) where: Base-Base interactions energy: -427.874 where: short stacking energy: -188.082 Base-Backbone interact. energy: -0.747 local terms energy: -177.922950 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -38.356 flat angles P-C4'-P energy: -30.260 tors. eta vs tors. theta energy: -51.674 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -623.745492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.745492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.787553 (E_RNA) where: Base-Base interactions energy: -430.785 where: short stacking energy: -179.189 Base-Backbone interact. energy: -0.798 local terms energy: -192.205065 where: bonds (distance) C4'-P energy: -35.714 bonds (distance) P-C4' energy: -35.591 flat angles C4'-P-C4' energy: -39.702 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -55.824 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: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -593.829080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.829080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.834081 (E_RNA) where: Base-Base interactions energy: -419.916 where: short stacking energy: -189.750 Base-Backbone interact. energy: -1.033 local terms energy: -172.884809 where: bonds (distance) C4'-P energy: -35.209 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -51.704 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -572.085579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.085579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.228875 (E_RNA) where: Base-Base interactions energy: -386.902 where: short stacking energy: -174.844 Base-Backbone interact. energy: -0.501 local terms energy: -184.825738 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -34.029 flat angles C4'-P-C4' energy: -37.984 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -57.620 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -542.337920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.337920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.403347 (E_RNA) where: Base-Base interactions energy: -383.908 where: short stacking energy: -164.002 Base-Backbone interact. energy: -1.240 local terms energy: -157.254905 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -36.257 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -45.351 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: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -527.971249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.971249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.609064 (E_RNA) where: Base-Base interactions energy: -362.529 where: short stacking energy: -153.184 Base-Backbone interact. energy: -1.426 local terms energy: -164.653551 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -36.565 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -47.543 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -470.637449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.637449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.812107 (E_RNA) where: Base-Base interactions energy: -322.474 where: short stacking energy: -154.581 Base-Backbone interact. energy: 0.658 local terms energy: -148.996236 where: bonds (distance) C4'-P energy: -32.331 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -38.300 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -357.396489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.396489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.634052 (E_RNA) where: Base-Base interactions energy: -241.479 where: short stacking energy: -95.188 Base-Backbone interact. energy: 0.420 local terms energy: -116.574804 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -22.131 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: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -316.680680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.680680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.059151 (E_RNA) where: Base-Base interactions energy: -191.627 where: short stacking energy: -108.584 Base-Backbone interact. energy: -0.130 local terms energy: -125.302535 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -23.106 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -620.473921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.473921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.524513 (E_RNA) where: Base-Base interactions energy: -438.403 where: short stacking energy: -187.312 Base-Backbone interact. energy: -1.125 local terms energy: -180.996175 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -33.995 flat angles C4'-P-C4' energy: -36.656 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -56.258 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -621.879752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.879752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.169193 (E_RNA) where: Base-Base interactions energy: -434.255 where: short stacking energy: -190.875 Base-Backbone interact. energy: -0.270 local terms energy: -187.644102 where: bonds (distance) C4'-P energy: -33.853 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -30.955 tors. eta vs tors. theta energy: -56.403 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: 3, replica: 1 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -612.885272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.885272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.987117 (E_RNA) where: Base-Base interactions energy: -442.035 where: short stacking energy: -191.652 Base-Backbone interact. energy: -0.170 local terms energy: -170.781585 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -37.619 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -52.202 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -607.416031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.416031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.435945 (E_RNA) where: Base-Base interactions energy: -432.838 where: short stacking energy: -188.527 Base-Backbone interact. energy: -1.048 local terms energy: -173.550682 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -36.186 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -54.323 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: 156 Temperature: 1.100000 Total energy: -570.312072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.312072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.488194 (E_RNA) where: Base-Base interactions energy: -391.676 where: short stacking energy: -170.461 Base-Backbone interact. energy: -0.912 local terms energy: -177.900119 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -36.847 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -52.809 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -578.823905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.823905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.296043 (E_RNA) where: Base-Base interactions energy: -397.394 where: short stacking energy: -173.514 Base-Backbone interact. energy: -0.291 local terms energy: -181.611048 where: bonds (distance) C4'-P energy: -33.192 bonds (distance) P-C4' energy: -34.483 flat angles C4'-P-C4' energy: -36.905 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -51.093 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -528.300929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.300929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.469291 (E_RNA) where: Base-Base interactions energy: -375.061 where: short stacking energy: -165.742 Base-Backbone interact. energy: -0.778 local terms energy: -152.630591 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -52.237 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -487.035680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.035680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.166300 (E_RNA) where: Base-Base interactions energy: -343.411 where: short stacking energy: -147.055 Base-Backbone interact. energy: 0.527 local terms energy: -144.281943 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -40.857 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -322.806959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.806959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.966433 (E_RNA) where: Base-Base interactions energy: -203.028 where: short stacking energy: -106.922 Base-Backbone interact. energy: -0.363 local terms energy: -119.574778 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -26.287 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -322.977034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.977034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.063773 (E_RNA) where: Base-Base interactions energy: -204.782 where: short stacking energy: -104.961 Base-Backbone interact. energy: -0.148 local terms energy: -118.134314 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -18.647 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: 157 Temperature: 0.900000 Total energy: -633.067895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.067895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.178846 (E_RNA) where: Base-Base interactions energy: -445.777 where: short stacking energy: -198.677 Base-Backbone interact. energy: -0.342 local terms energy: -187.059644 where: bonds (distance) C4'-P energy: -33.222 bonds (distance) P-C4' energy: -34.630 flat angles C4'-P-C4' energy: -37.746 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -54.770 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: 9 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -630.417899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.417899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.515140 (E_RNA) where: Base-Base interactions energy: -433.142 where: short stacking energy: -197.930 Base-Backbone interact. energy: -0.138 local terms energy: -197.235432 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -35.683 flat angles C4'-P-C4' energy: -41.160 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -55.541 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: 1 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -602.376920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.376920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.418905 (E_RNA) where: Base-Base interactions energy: -421.000 where: short stacking energy: -190.175 Base-Backbone interact. energy: -1.022 local terms energy: -180.397099 where: bonds (distance) C4'-P energy: -31.006 bonds (distance) P-C4' energy: -35.270 flat angles C4'-P-C4' energy: -36.184 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -54.406 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -580.389956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.389956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.599795 (E_RNA) where: Base-Base interactions energy: -410.519 where: short stacking energy: -188.534 Base-Backbone interact. energy: -0.026 local terms energy: -170.054211 where: bonds (distance) C4'-P energy: -32.984 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -56.103 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: 6 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -593.022784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.022784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.062634 (E_RNA) where: Base-Base interactions energy: -409.597 where: short stacking energy: -182.124 Base-Backbone interact. energy: -2.366 local terms energy: -181.099396 where: bonds (distance) C4'-P energy: -32.197 bonds (distance) P-C4' energy: -35.187 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -28.783 tors. eta vs tors. theta energy: -50.311 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: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -555.265032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.265032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.711643 (E_RNA) where: Base-Base interactions energy: -389.694 where: short stacking energy: -171.917 Base-Backbone interact. energy: -1.263 local terms energy: -164.755074 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -46.343 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: 7, replica: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -525.671914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.671914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.075455 (E_RNA) where: Base-Base interactions energy: -358.907 where: short stacking energy: -164.775 Base-Backbone interact. energy: -0.762 local terms energy: -166.406435 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -51.707 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: 8, replica: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -459.153881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.153881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.317109 (E_RNA) where: Base-Base interactions energy: -328.043 where: short stacking energy: -147.885 Base-Backbone interact. energy: -0.276 local terms energy: -130.998195 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -33.152 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: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -331.675420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.675420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.197527 (E_RNA) where: Base-Base interactions energy: -216.649 where: short stacking energy: -117.980 Base-Backbone interact. energy: -0.033 local terms energy: -115.515531 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -17.053 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: 10, replica: 5 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -320.859718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.859718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.891631 (E_RNA) where: Base-Base interactions energy: -226.645 where: short stacking energy: -104.154 Base-Backbone interact. energy: -0.544 local terms energy: -93.702513 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -15.306 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -642.120450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.120450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.167520 (E_RNA) where: Base-Base interactions energy: -455.951 where: short stacking energy: -193.726 Base-Backbone interact. energy: -0.622 local terms energy: -185.594075 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -35.123 flat angles C4'-P-C4' energy: -38.322 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -54.382 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -618.434748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.434748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.602432 (E_RNA) where: Base-Base interactions energy: -431.990 where: short stacking energy: -191.810 Base-Backbone interact. energy: -0.026 local terms energy: -186.586791 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -36.991 flat angles C4'-P-C4' energy: -37.932 flat angles P-C4'-P energy: -29.276 tors. eta vs tors. theta energy: -53.618 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: 1 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -600.840693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.840693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.884567 (E_RNA) where: Base-Base interactions energy: -421.361 where: short stacking energy: -179.493 Base-Backbone interact. energy: -0.909 local terms energy: -178.614581 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -37.745 flat angles C4'-P-C4' energy: -37.801 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -52.663 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: 2 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -599.928952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.928952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.045279 (E_RNA) where: Base-Base interactions energy: -412.676 where: short stacking energy: -189.208 Base-Backbone interact. energy: -0.015 local terms energy: -187.354719 where: bonds (distance) C4'-P energy: -34.535 bonds (distance) P-C4' energy: -33.897 flat angles C4'-P-C4' energy: -38.859 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -53.379 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: 6 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -600.964612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.964612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.121283 (E_RNA) where: Base-Base interactions energy: -431.868 where: short stacking energy: -189.093 Base-Backbone interact. energy: -0.653 local terms energy: -168.600521 where: bonds (distance) C4'-P energy: -30.345 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -35.294 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -51.647 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: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -561.448063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.448063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.551544 (E_RNA) where: Base-Base interactions energy: -393.179 where: short stacking energy: -174.761 Base-Backbone interact. energy: -0.710 local terms energy: -167.662366 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -37.852 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -50.184 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: 3 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -495.841997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.841997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.068749 (E_RNA) where: Base-Base interactions energy: -332.398 where: short stacking energy: -151.642 Base-Backbone interact. energy: -0.121 local terms energy: -163.549908 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -36.462 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -46.277 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: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -483.581248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.581248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.630177 (E_RNA) where: Base-Base interactions energy: -337.503 where: short stacking energy: -143.776 Base-Backbone interact. energy: -0.452 local terms energy: -145.674933 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -29.745 tors. eta vs tors. theta energy: -31.958 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: 158 Temperature: 1.300000 Total energy: -361.618017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.618017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.753855 (E_RNA) where: Base-Base interactions energy: -245.249 where: short stacking energy: -129.445 Base-Backbone interact. energy: -0.260 local terms energy: -116.244967 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -9.538 tors. eta vs tors. theta energy: -28.118 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: 5 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -323.320507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.320507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.643318 (E_RNA) where: Base-Base interactions energy: -208.207 where: short stacking energy: -104.499 Base-Backbone interact. energy: -0.474 local terms energy: -114.962075 where: bonds (distance) C4'-P energy: -32.403 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -21.834 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: 4 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -629.236121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.236121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.328296 (E_RNA) where: Base-Base interactions energy: -441.217 where: short stacking energy: -196.532 Base-Backbone interact. energy: -0.023 local terms energy: -188.088652 where: bonds (distance) C4'-P energy: -35.100 bonds (distance) P-C4' energy: -33.460 flat angles C4'-P-C4' energy: -37.668 flat angles P-C4'-P energy: -30.217 tors. eta vs tors. theta energy: -51.644 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -612.508689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.508689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.554874 (E_RNA) where: Base-Base interactions energy: -418.781 where: short stacking energy: -186.674 Base-Backbone interact. energy: -0.358 local terms energy: -193.415739 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -36.062 flat angles C4'-P-C4' energy: -43.576 flat angles P-C4'-P energy: -28.727 tors. eta vs tors. theta energy: -53.551 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: 9 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -608.304235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.304235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.474917 (E_RNA) where: Base-Base interactions energy: -431.626 where: short stacking energy: -195.631 Base-Backbone interact. energy: -0.843 local terms energy: -176.005358 where: bonds (distance) C4'-P energy: -30.269 bonds (distance) P-C4' energy: -33.272 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -55.747 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: 6 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -611.202133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.202133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.413244 (E_RNA) where: Base-Base interactions energy: -427.079 where: short stacking energy: -191.226 Base-Backbone interact. energy: -0.186 local terms energy: -184.148965 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -34.962 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -55.527 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -573.254111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.254111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.287757 (E_RNA) where: Base-Base interactions energy: -393.211 where: short stacking energy: -185.692 Base-Backbone interact. energy: -0.322 local terms energy: -179.755257 where: bonds (distance) C4'-P energy: -31.972 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -35.917 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -56.856 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: 159 Temperature: 1.150000 Total energy: -572.074323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.074323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.208816 (E_RNA) where: Base-Base interactions energy: -395.005 where: short stacking energy: -169.788 Base-Backbone interact. energy: -0.672 local terms energy: -176.531248 where: bonds (distance) C4'-P energy: -31.126 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -30.501 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -460.685333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.685333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.710379 (E_RNA) where: Base-Base interactions energy: -300.443 where: short stacking energy: -138.863 Base-Backbone interact. energy: -0.821 local terms energy: -159.446599 where: bonds (distance) C4'-P energy: -31.721 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -42.994 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -478.399228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.399228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.570457 (E_RNA) where: Base-Base interactions energy: -322.530 where: short stacking energy: -158.695 Base-Backbone interact. energy: -0.490 local terms energy: -155.550661 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -44.301 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -360.902153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.902153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.163510 (E_RNA) where: Base-Base interactions energy: -227.713 where: short stacking energy: -114.377 Base-Backbone interact. energy: -0.410 local terms energy: -133.040151 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -27.737 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: 5 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -335.043712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.043712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.201063 (E_RNA) where: Base-Base interactions energy: -215.335 where: short stacking energy: -99.724 Base-Backbone interact. energy: 0.535 local terms energy: -120.401340 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -21.617 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -620.878926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.878926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.950303 (E_RNA) where: Base-Base interactions energy: -431.710 where: short stacking energy: -188.684 Base-Backbone interact. energy: -0.314 local terms energy: -188.926019 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -37.185 flat angles C4'-P-C4' energy: -37.523 flat angles P-C4'-P energy: -30.192 tors. eta vs tors. theta energy: -54.664 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -617.170756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.170756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.301061 (E_RNA) where: Base-Base interactions energy: -426.234 where: short stacking energy: -185.160 Base-Backbone interact. energy: -0.890 local terms energy: -190.177049 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -39.469 flat angles P-C4'-P energy: -33.327 tors. eta vs tors. theta energy: -54.379 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -610.704508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.704508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.724103 (E_RNA) where: Base-Base interactions energy: -433.058 where: short stacking energy: -186.500 Base-Backbone interact. energy: -0.464 local terms energy: -177.202129 where: bonds (distance) C4'-P energy: -35.251 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -53.057 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: 9 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -601.870605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.870605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.509975 (E_RNA) where: Base-Base interactions energy: -423.485 where: short stacking energy: -184.840 Base-Backbone interact. energy: -1.015 local terms energy: -178.010426 where: bonds (distance) C4'-P energy: -31.728 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -41.533 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -49.964 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: 5, replica: 2 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -569.041493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.041493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.206341 (E_RNA) where: Base-Base interactions energy: -397.824 where: short stacking energy: -172.710 Base-Backbone interact. energy: -0.592 local terms energy: -170.790334 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -39.189 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -53.935 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -585.787259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.787259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.854032 (E_RNA) where: Base-Base interactions energy: -415.727 where: short stacking energy: -181.600 Base-Backbone interact. energy: -0.252 local terms energy: -169.875218 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -52.813 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: 160 Temperature: 1.200000 Total energy: -480.810915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.810915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.157723 (E_RNA) where: Base-Base interactions energy: -333.707 where: short stacking energy: -147.114 Base-Backbone interact. energy: -0.351 local terms energy: -147.099863 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -34.288 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -41.461 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -450.548799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.548799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.754250 (E_RNA) where: Base-Base interactions energy: -302.148 where: short stacking energy: -138.267 Base-Backbone interact. energy: -0.673 local terms energy: -147.932924 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -31.983 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -31.770 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: 160 Temperature: 1.300000 Total energy: -344.423291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.423291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.605166 (E_RNA) where: Base-Base interactions energy: -211.230 where: short stacking energy: -98.584 Base-Backbone interact. energy: -0.790 local terms energy: -132.585027 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -22.569 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: 160 Temperature: 1.350000 Total energy: -316.950195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.950195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.043108 (E_RNA) where: Base-Base interactions energy: -204.958 where: short stacking energy: -106.204 Base-Backbone interact. energy: 3.600 local terms energy: -115.684654 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -16.695 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -623.926552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.926552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.034446 (E_RNA) where: Base-Base interactions energy: -431.522 where: short stacking energy: -189.265 Base-Backbone interact. energy: -0.593 local terms energy: -191.919860 where: bonds (distance) C4'-P energy: -34.597 bonds (distance) P-C4' energy: -36.070 flat angles C4'-P-C4' energy: -37.744 flat angles P-C4'-P energy: -29.026 tors. eta vs tors. theta energy: -54.483 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -625.832786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.832786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.082437 (E_RNA) where: Base-Base interactions energy: -429.260 where: short stacking energy: -181.154 Base-Backbone interact. energy: -1.246 local terms energy: -195.576868 where: bonds (distance) C4'-P energy: -34.319 bonds (distance) P-C4' energy: -38.962 flat angles C4'-P-C4' energy: -37.690 flat angles P-C4'-P energy: -31.189 tors. eta vs tors. theta energy: -53.416 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -619.760589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.760589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.797790 (E_RNA) where: Base-Base interactions energy: -438.470 where: short stacking energy: -194.417 Base-Backbone interact. energy: -1.277 local terms energy: -180.049954 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -34.494 flat angles C4'-P-C4' energy: -39.047 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -56.669 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: 9 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -587.224873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.224873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.312141 (E_RNA) where: Base-Base interactions energy: -411.849 where: short stacking energy: -189.028 Base-Backbone interact. energy: 0.041 local terms energy: -175.503905 where: bonds (distance) C4'-P energy: -34.963 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -51.070 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: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -570.007617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.007617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.187721 (E_RNA) where: Base-Base interactions energy: -384.287 where: short stacking energy: -185.493 Base-Backbone interact. energy: -0.862 local terms energy: -185.038298 where: bonds (distance) C4'-P energy: -34.426 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -38.072 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -56.181 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: 10 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -576.864729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.864729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.090225 (E_RNA) where: Base-Base interactions energy: -398.733 where: short stacking energy: -175.316 Base-Backbone interact. energy: -0.263 local terms energy: -178.094795 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -31.756 tors. eta vs tors. theta energy: -51.526 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: 7 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -486.276964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.276964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.534247 (E_RNA) where: Base-Base interactions energy: -338.696 where: short stacking energy: -160.972 Base-Backbone interact. energy: -1.834 local terms energy: -146.003520 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -43.449 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -384.019389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.019389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.221099 (E_RNA) where: Base-Base interactions energy: -257.551 where: short stacking energy: -122.612 Base-Backbone interact. energy: 0.162 local terms energy: -126.832601 where: bonds (distance) C4'-P energy: -31.416 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -24.255 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: 161 Temperature: 1.300000 Total energy: -324.301626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.301626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.552394 (E_RNA) where: Base-Base interactions energy: -196.119 where: short stacking energy: -81.106 Base-Backbone interact. energy: -0.073 local terms energy: -128.360925 where: bonds (distance) C4'-P energy: -34.554 bonds (distance) P-C4' energy: -35.332 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -14.372 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: 161 Temperature: 1.350000 Total energy: -333.601382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.601382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.794867 (E_RNA) where: Base-Base interactions energy: -211.276 where: short stacking energy: -95.466 Base-Backbone interact. energy: 0.283 local terms energy: -122.801735 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -19.071 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -631.540121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.540121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.679245 (E_RNA) where: Base-Base interactions energy: -446.147 where: short stacking energy: -198.162 Base-Backbone interact. energy: -1.551 local terms energy: -183.981803 where: bonds (distance) C4'-P energy: -33.797 bonds (distance) P-C4' energy: -34.144 flat angles C4'-P-C4' energy: -38.793 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -55.419 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: 162 Temperature: 0.950000 Total energy: -622.692044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.692044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.908841 (E_RNA) where: Base-Base interactions energy: -440.687 where: short stacking energy: -191.401 Base-Backbone interact. energy: -0.116 local terms energy: -182.106059 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -38.703 flat angles P-C4'-P energy: -30.528 tors. eta vs tors. theta energy: -53.354 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -609.114064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.114064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.170622 (E_RNA) where: Base-Base interactions energy: -434.588 where: short stacking energy: -191.417 Base-Backbone interact. energy: -0.789 local terms energy: -173.794184 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -36.685 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -53.166 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -601.644500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.644500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.705927 (E_RNA) where: Base-Base interactions energy: -420.913 where: short stacking energy: -193.370 Base-Backbone interact. energy: -0.752 local terms energy: -180.040815 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -36.602 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -54.062 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: 10 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -588.756969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.756969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.391248 (E_RNA) where: Base-Base interactions energy: -416.130 where: short stacking energy: -184.822 Base-Backbone interact. energy: -0.697 local terms energy: -172.563954 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -54.925 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -550.840790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.840790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.877635 (E_RNA) where: Base-Base interactions energy: -389.784 where: short stacking energy: -175.855 Base-Backbone interact. energy: -0.020 local terms energy: -161.073641 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -54.196 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -484.133867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.133867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.165041 (E_RNA) where: Base-Base interactions energy: -331.029 where: short stacking energy: -151.071 Base-Backbone interact. energy: -0.431 local terms energy: -152.705081 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -32.902 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -43.503 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -367.953024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.953024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.995833 (E_RNA) where: Base-Base interactions energy: -241.258 where: short stacking energy: -117.491 Base-Backbone interact. energy: -0.120 local terms energy: -126.617377 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -33.181 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -331.631756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.631756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.734398 (E_RNA) where: Base-Base interactions energy: -209.616 where: short stacking energy: -99.347 Base-Backbone interact. energy: -0.521 local terms energy: -121.597334 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -18.078 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -329.403998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.403998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.209497 (E_RNA) where: Base-Base interactions energy: -214.214 where: short stacking energy: -103.267 Base-Backbone interact. energy: -0.621 local terms energy: -115.374874 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -17.102 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -637.236021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.236021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.267951 (E_RNA) where: Base-Base interactions energy: -434.602 where: short stacking energy: -199.543 Base-Backbone interact. energy: 0.748 local terms energy: -203.413136 where: bonds (distance) C4'-P energy: -37.580 bonds (distance) P-C4' energy: -35.217 flat angles C4'-P-C4' energy: -41.886 flat angles P-C4'-P energy: -33.137 tors. eta vs tors. theta energy: -55.593 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: 163 Temperature: 0.950000 Total energy: -611.793549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.793549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.921140 (E_RNA) where: Base-Base interactions energy: -443.145 where: short stacking energy: -196.382 Base-Backbone interact. energy: -0.176 local terms energy: -168.600191 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -36.765 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -56.114 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -613.686678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.686678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.760557 (E_RNA) where: Base-Base interactions energy: -427.522 where: short stacking energy: -185.599 Base-Backbone interact. energy: 0.088 local terms energy: -186.326920 where: bonds (distance) C4'-P energy: -36.537 bonds (distance) P-C4' energy: -33.793 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -28.969 tors. eta vs tors. theta energy: -53.556 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: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -600.592329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.592329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.296954 (E_RNA) where: Base-Base interactions energy: -420.987 where: short stacking energy: -189.184 Base-Backbone interact. energy: -1.002 local terms energy: -179.308552 where: bonds (distance) C4'-P energy: -33.333 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -36.434 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -54.919 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -584.612713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.612713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.683421 (E_RNA) where: Base-Base interactions energy: -414.633 where: short stacking energy: -179.306 Base-Backbone interact. energy: 1.292 local terms energy: -171.342960 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -28.718 tors. eta vs tors. theta energy: -51.888 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: 163 Temperature: 1.150000 Total energy: -505.208507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.208507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.289221 (E_RNA) where: Base-Base interactions energy: -351.898 where: short stacking energy: -149.464 Base-Backbone interact. energy: -0.329 local terms energy: -153.062730 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -37.263 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: 2 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -534.549489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.549489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.652506 (E_RNA) where: Base-Base interactions energy: -365.180 where: short stacking energy: -162.740 Base-Backbone interact. energy: -0.154 local terms energy: -169.318257 where: bonds (distance) C4'-P energy: -32.276 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -36.356 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -54.676 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: 3 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -419.432296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.432296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.706565 (E_RNA) where: Base-Base interactions energy: -282.997 where: short stacking energy: -121.002 Base-Backbone interact. energy: -0.667 local terms energy: -136.043136 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -26.287 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: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -326.159562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.159562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.446916 (E_RNA) where: Base-Base interactions energy: -204.329 where: short stacking energy: -94.447 Base-Backbone interact. energy: 0.254 local terms energy: -122.372081 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -10.007 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: 5 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -324.335190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.335190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.378694 (E_RNA) where: Base-Base interactions energy: -207.647 where: short stacking energy: -103.344 Base-Backbone interact. energy: 2.622 local terms energy: -119.353520 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -29.002 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: 164 Temperature: 0.900000 Total energy: -640.162647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.162647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.194877 (E_RNA) where: Base-Base interactions energy: -450.947 where: short stacking energy: -199.855 Base-Backbone interact. energy: -1.268 local terms energy: -187.979659 where: bonds (distance) C4'-P energy: -35.713 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -42.402 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: -54.672 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: 164 Temperature: 0.950000 Total energy: -622.047540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.047540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.115222 (E_RNA) where: Base-Base interactions energy: -429.173 where: short stacking energy: -194.903 Base-Backbone interact. energy: -0.935 local terms energy: -192.006980 where: bonds (distance) C4'-P energy: -37.150 bonds (distance) P-C4' energy: -35.170 flat angles C4'-P-C4' energy: -38.779 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -52.519 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -614.263588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.263588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.413948 (E_RNA) where: Base-Base interactions energy: -440.315 where: short stacking energy: -184.913 Base-Backbone interact. energy: -0.084 local terms energy: -174.014412 where: bonds (distance) C4'-P energy: -34.598 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -36.785 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -52.403 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -596.171806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.171806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.260795 (E_RNA) where: Base-Base interactions energy: -420.709 where: short stacking energy: -180.793 Base-Backbone interact. energy: -1.012 local terms energy: -174.539539 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -37.831 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -48.682 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: 164 Temperature: 1.100000 Total energy: -515.433809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.433809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.485428 (E_RNA) where: Base-Base interactions energy: -346.645 where: short stacking energy: -146.421 Base-Backbone interact. energy: -0.229 local terms energy: -168.611594 where: bonds (distance) C4'-P energy: -30.279 bonds (distance) P-C4' energy: -34.609 flat angles C4'-P-C4' energy: -38.699 flat angles P-C4'-P energy: -28.738 tors. eta vs tors. theta energy: -36.287 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -575.195268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.195268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.419531 (E_RNA) where: Base-Base interactions energy: -423.313 where: short stacking energy: -187.321 Base-Backbone interact. energy: -0.386 local terms energy: -151.720912 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -45.277 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: 2 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -526.566974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.566974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.582050 (E_RNA) where: Base-Base interactions energy: -360.282 where: short stacking energy: -161.739 Base-Backbone interact. energy: -0.189 local terms energy: -166.110854 where: bonds (distance) C4'-P energy: -31.598 bonds (distance) P-C4' energy: -32.959 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -49.720 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: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -425.363850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.363850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.490355 (E_RNA) where: Base-Base interactions energy: -296.451 where: short stacking energy: -149.600 Base-Backbone interact. energy: -1.023 local terms energy: -128.016118 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -36.174 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -32.377 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -353.891766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.891766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.048797 (E_RNA) where: Base-Base interactions energy: -209.363 where: short stacking energy: -119.018 Base-Backbone interact. energy: 0.888 local terms energy: -145.574436 where: bonds (distance) C4'-P energy: -32.467 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -29.628 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -307.052299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.052299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.575450 (E_RNA) where: Base-Base interactions energy: -217.211 where: short stacking energy: -114.277 Base-Backbone interact. energy: 2.866 local terms energy: -97.230796 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -17.822 Dist. restrs. and SS energy: 4.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -634.915918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.915918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.025015 (E_RNA) where: Base-Base interactions energy: -447.297 where: short stacking energy: -198.048 Base-Backbone interact. energy: -1.139 local terms energy: -186.588547 where: bonds (distance) C4'-P energy: -37.180 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -39.258 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -56.829 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: 165 Temperature: 0.950000 Total energy: -618.072358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.072358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.076395 (E_RNA) where: Base-Base interactions energy: -429.970 where: short stacking energy: -194.567 Base-Backbone interact. energy: -0.190 local terms energy: -187.916543 where: bonds (distance) C4'-P energy: -32.592 bonds (distance) P-C4' energy: -34.091 flat angles C4'-P-C4' energy: -38.008 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -56.201 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -608.054413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.054413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.152922 (E_RNA) where: Base-Base interactions energy: -429.547 where: short stacking energy: -188.259 Base-Backbone interact. energy: -0.575 local terms energy: -178.030210 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -39.177 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -54.257 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: 9 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -602.194382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.194382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.325771 (E_RNA) where: Base-Base interactions energy: -428.428 where: short stacking energy: -183.423 Base-Backbone interact. energy: -1.103 local terms energy: -172.794511 where: bonds (distance) C4'-P energy: -30.228 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -54.953 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: 165 Temperature: 1.100000 Total energy: -519.496415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.496415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.888792 (E_RNA) where: Base-Base interactions energy: -358.224 where: short stacking energy: -167.063 Base-Backbone interact. energy: -0.782 local terms energy: -160.882451 where: bonds (distance) C4'-P energy: -31.023 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -42.652 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -574.728190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.728190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.835954 (E_RNA) where: Base-Base interactions energy: -402.274 where: short stacking energy: -176.366 Base-Backbone interact. energy: -0.788 local terms energy: -171.774219 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -32.484 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -50.714 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: 2 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -557.072607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.072607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.095415 (E_RNA) where: Base-Base interactions energy: -390.650 where: short stacking energy: -168.261 Base-Backbone interact. energy: -0.163 local terms energy: -166.282922 where: bonds (distance) C4'-P energy: -31.300 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -53.579 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -428.165047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.165047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.724039 (E_RNA) where: Base-Base interactions energy: -295.252 where: short stacking energy: -128.735 Base-Backbone interact. energy: -1.526 local terms energy: -131.946175 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -29.551 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: 9, replica: 5 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -312.850280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.850280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.928075 (E_RNA) where: Base-Base interactions energy: -205.009 where: short stacking energy: -91.881 Base-Backbone interact. energy: 0.464 local terms energy: -108.382673 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -13.546 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: 165 Temperature: 1.350000 Total energy: -297.508707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.508707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.763553 (E_RNA) where: Base-Base interactions energy: -181.487 where: short stacking energy: -93.422 Base-Backbone interact. energy: -1.503 local terms energy: -114.773239 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -20.381 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: 166 Temperature: 0.900000 Total energy: -620.611594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.611594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.643135 (E_RNA) where: Base-Base interactions energy: -434.635 where: short stacking energy: -194.731 Base-Backbone interact. energy: -1.678 local terms energy: -184.330325 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -40.384 flat angles P-C4'-P energy: -31.631 tors. eta vs tors. theta energy: -51.201 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -639.774145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.774145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.819414 (E_RNA) where: Base-Base interactions energy: -449.831 where: short stacking energy: -199.719 Base-Backbone interact. energy: -1.052 local terms energy: -188.936372 where: bonds (distance) C4'-P energy: -34.240 bonds (distance) P-C4' energy: -34.555 flat angles C4'-P-C4' energy: -36.230 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -56.069 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: 166 Temperature: 1.000000 Total energy: -606.742576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.742576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.742576 (E_RNA) where: Base-Base interactions energy: -419.837 where: short stacking energy: -188.471 Base-Backbone interact. energy: -0.911 local terms energy: -185.994625 where: bonds (distance) C4'-P energy: -36.972 bonds (distance) P-C4' energy: -32.604 flat angles C4'-P-C4' energy: -40.801 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -54.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -593.115056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.115056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.116884 (E_RNA) where: Base-Base interactions energy: -420.612 where: short stacking energy: -185.578 Base-Backbone interact. energy: -0.922 local terms energy: -171.582885 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -29.546 tors. eta vs tors. theta energy: -53.892 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: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -585.482048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.482048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.785397 (E_RNA) where: Base-Base interactions energy: -414.821 where: short stacking energy: -180.404 Base-Backbone interact. energy: -0.056 local terms energy: -170.908622 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -38.607 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -52.302 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: 166 Temperature: 1.150000 Total energy: -503.988930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.988930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.212776 (E_RNA) where: Base-Base interactions energy: -356.620 where: short stacking energy: -151.096 Base-Backbone interact. energy: -0.483 local terms energy: -147.110050 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -41.838 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: 2 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -532.395969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.395969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.553162 (E_RNA) where: Base-Base interactions energy: -363.836 where: short stacking energy: -167.971 Base-Backbone interact. energy: -1.392 local terms energy: -167.324878 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -35.247 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -53.386 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: 3 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -460.537504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.537504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.851667 (E_RNA) where: Base-Base interactions energy: -321.883 where: short stacking energy: -140.715 Base-Backbone interact. energy: -0.761 local terms energy: -138.206819 where: bonds (distance) C4'-P energy: -30.455 bonds (distance) P-C4' energy: -33.692 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -32.792 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -303.790266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.790266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.907922 (E_RNA) where: Base-Base interactions energy: -196.813 where: short stacking energy: -82.686 Base-Backbone interact. energy: -0.630 local terms energy: -106.465637 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -9.359 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: 166 Temperature: 1.350000 Total energy: -301.991128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.991128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.004136 (E_RNA) where: Base-Base interactions energy: -177.123 where: short stacking energy: -91.273 Base-Backbone interact. energy: -1.556 local terms energy: -123.325251 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -34.022 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -15.651 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -627.716639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.716639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.902540 (E_RNA) where: Base-Base interactions energy: -429.313 where: short stacking energy: -195.910 Base-Backbone interact. energy: -1.454 local terms energy: -197.135876 where: bonds (distance) C4'-P energy: -35.726 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -40.752 flat angles P-C4'-P energy: -29.219 tors. eta vs tors. theta energy: -58.861 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -610.367470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.367470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.433445 (E_RNA) where: Base-Base interactions energy: -422.691 where: short stacking energy: -185.442 Base-Backbone interact. energy: -0.098 local terms energy: -187.644254 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -37.277 flat angles C4'-P-C4' energy: -38.447 flat angles P-C4'-P energy: -29.312 tors. eta vs tors. theta energy: -53.295 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: 167 Temperature: 1.000000 Total energy: -617.342958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.342958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.433199 (E_RNA) where: Base-Base interactions energy: -430.178 where: short stacking energy: -189.771 Base-Backbone interact. energy: 1.017 local terms energy: -188.272962 where: bonds (distance) C4'-P energy: -35.972 bonds (distance) P-C4' energy: -38.152 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -54.469 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -599.644988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.644988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.688118 (E_RNA) where: Base-Base interactions energy: -420.139 where: short stacking energy: -180.035 Base-Backbone interact. energy: -0.292 local terms energy: -179.256329 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -36.696 flat angles C4'-P-C4' energy: -37.640 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -54.495 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: 10 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -603.539917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.539917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.687339 (E_RNA) where: Base-Base interactions energy: -426.299 where: short stacking energy: -183.404 Base-Backbone interact. energy: -0.215 local terms energy: -177.172972 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -33.807 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -54.546 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: 2 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -557.126324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.126324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.141255 (E_RNA) where: Base-Base interactions energy: -383.609 where: short stacking energy: -184.849 Base-Backbone interact. energy: -0.192 local terms energy: -173.340004 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -37.290 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -55.565 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: 7 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -495.978253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.978253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.100857 (E_RNA) where: Base-Base interactions energy: -351.273 where: short stacking energy: -146.269 Base-Backbone interact. energy: -0.316 local terms energy: -144.511536 where: bonds (distance) C4'-P energy: -30.029 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -37.677 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: 5 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -330.209174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.209174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.371529 (E_RNA) where: Base-Base interactions energy: -195.501 where: short stacking energy: -97.370 Base-Backbone interact. energy: -0.348 local terms energy: -134.522228 where: bonds (distance) C4'-P energy: -34.131 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -17.835 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: 3 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -391.161174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.161174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.360468 (E_RNA) where: Base-Base interactions energy: -255.554 where: short stacking energy: -107.804 Base-Backbone interact. energy: -1.198 local terms energy: -134.608863 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -36.448 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -26.741 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: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -315.085673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.085673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.371915 (E_RNA) where: Base-Base interactions energy: -200.308 where: short stacking energy: -88.066 Base-Backbone interact. energy: -1.228 local terms energy: -113.836378 where: bonds (distance) C4'-P energy: -32.028 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -8.847 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: 1, replica: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -625.468452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.468452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.509064 (E_RNA) where: Base-Base interactions energy: -433.790 where: short stacking energy: -193.983 Base-Backbone interact. energy: -1.332 local terms energy: -190.387484 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -32.195 flat angles C4'-P-C4' energy: -40.018 flat angles P-C4'-P energy: -32.045 tors. eta vs tors. theta energy: -56.356 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: 9 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -619.232628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.232628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.277397 (E_RNA) where: Base-Base interactions energy: -435.446 where: short stacking energy: -192.050 Base-Backbone interact. energy: -0.532 local terms energy: -183.299810 where: bonds (distance) C4'-P energy: -33.907 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -36.852 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -54.163 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: 4 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -609.313956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.313956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.421918 (E_RNA) where: Base-Base interactions energy: -429.990 where: short stacking energy: -186.995 Base-Backbone interact. energy: -0.003 local terms energy: -179.428332 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -39.533 flat angles P-C4'-P energy: -29.836 tors. eta vs tors. theta energy: -54.338 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: 6 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -597.589412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.589412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.045799 (E_RNA) where: Base-Base interactions energy: -419.197 where: short stacking energy: -186.545 Base-Backbone interact. energy: -0.184 local terms energy: -178.664639 where: bonds (distance) C4'-P energy: -34.116 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -55.151 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: 5, replica: 10 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -593.824066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.824066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.919960 (E_RNA) where: Base-Base interactions energy: -427.757 where: short stacking energy: -188.911 Base-Backbone interact. energy: -0.019 local terms energy: -166.143675 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -37.333 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -55.344 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -531.298108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.298108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.642029 (E_RNA) where: Base-Base interactions energy: -363.746 where: short stacking energy: -164.389 Base-Backbone interact. energy: -0.378 local terms energy: -167.518005 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -36.844 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -468.302947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.302947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.017395 (E_RNA) where: Base-Base interactions energy: -334.595 where: short stacking energy: -147.727 Base-Backbone interact. energy: -0.473 local terms energy: -133.948866 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -38.268 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: 8, replica: 5 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -353.609893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.609893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.787658 (E_RNA) where: Base-Base interactions energy: -228.804 where: short stacking energy: -121.584 Base-Backbone interact. energy: 1.659 local terms energy: -126.643218 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -32.489 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: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -413.333431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.333431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.532168 (E_RNA) where: Base-Base interactions energy: -283.819 where: short stacking energy: -126.096 Base-Backbone interact. energy: -0.614 local terms energy: -129.098791 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -25.604 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: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -317.452088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.452088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.561209 (E_RNA) where: Base-Base interactions energy: -206.594 where: short stacking energy: -109.007 Base-Backbone interact. energy: -1.255 local terms energy: -109.711809 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -28.463 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: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -628.659624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.659624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.779618 (E_RNA) where: Base-Base interactions energy: -451.976 where: short stacking energy: -200.158 Base-Backbone interact. energy: -0.351 local terms energy: -176.452275 where: bonds (distance) C4'-P energy: -31.715 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -54.449 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -621.226044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.226044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.418853 (E_RNA) where: Base-Base interactions energy: -432.822 where: short stacking energy: -198.372 Base-Backbone interact. energy: -0.780 local terms energy: -187.816500 where: bonds (distance) C4'-P energy: -32.793 bonds (distance) P-C4' energy: -34.635 flat angles C4'-P-C4' energy: -40.167 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -56.262 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: 9 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -609.779243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.779243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.000576 (E_RNA) where: Base-Base interactions energy: -423.965 where: short stacking energy: -187.632 Base-Backbone interact. energy: -2.294 local terms energy: -183.740955 where: bonds (distance) C4'-P energy: -36.094 bonds (distance) P-C4' energy: -33.555 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -30.074 tors. eta vs tors. theta energy: -51.892 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -596.926731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.926731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.186195 (E_RNA) where: Base-Base interactions energy: -429.529 where: short stacking energy: -189.769 Base-Backbone interact. energy: -0.073 local terms energy: -167.584548 where: bonds (distance) C4'-P energy: -31.406 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -594.173694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.173694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.230219 (E_RNA) where: Base-Base interactions energy: -416.698 where: short stacking energy: -182.226 Base-Backbone interact. energy: -0.171 local terms energy: -177.361584 where: bonds (distance) C4'-P energy: -30.732 bonds (distance) P-C4' energy: -34.677 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -29.318 tors. eta vs tors. theta energy: -47.626 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: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -538.298165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.298165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.174822 (E_RNA) where: Base-Base interactions energy: -383.003 where: short stacking energy: -178.512 Base-Backbone interact. energy: -0.318 local terms energy: -155.853554 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -35.926 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -47.499 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -483.504343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.504343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.100941 (E_RNA) where: Base-Base interactions energy: -329.861 where: short stacking energy: -145.636 Base-Backbone interact. energy: -1.019 local terms energy: -153.221299 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -28.999 tors. eta vs tors. theta energy: -43.395 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -452.506254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.506254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.850579 (E_RNA) where: Base-Base interactions energy: -325.632 where: short stacking energy: -132.868 Base-Backbone interact. energy: -1.136 local terms energy: -126.083141 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -32.548 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -340.636887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.636887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.820412 (E_RNA) where: Base-Base interactions energy: -209.134 where: short stacking energy: -97.866 Base-Backbone interact. energy: -0.938 local terms energy: -130.748319 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -21.644 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: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -333.971222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.971222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.062256 (E_RNA) where: Base-Base interactions energy: -217.132 where: short stacking energy: -112.013 Base-Backbone interact. energy: 0.925 local terms energy: -117.856022 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -34.835 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -14.080 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: 4 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -636.293178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.293178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.320690 (E_RNA) where: Base-Base interactions energy: -443.871 where: short stacking energy: -193.787 Base-Backbone interact. energy: -0.469 local terms energy: -191.980431 where: bonds (distance) C4'-P energy: -31.841 bonds (distance) P-C4' energy: -34.144 flat angles C4'-P-C4' energy: -37.794 flat angles P-C4'-P energy: -30.707 tors. eta vs tors. theta energy: -57.495 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: 170 Temperature: 0.950000 Total energy: -626.002240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.002240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.004590 (E_RNA) where: Base-Base interactions energy: -444.701 where: short stacking energy: -191.195 Base-Backbone interact. energy: -0.068 local terms energy: -181.235316 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -37.319 flat angles P-C4'-P energy: -31.518 tors. eta vs tors. theta energy: -53.579 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -584.749294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.749294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.828979 (E_RNA) where: Base-Base interactions energy: -409.795 where: short stacking energy: -192.276 Base-Backbone interact. energy: 1.461 local terms energy: -176.494593 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -37.827 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -53.414 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -610.025134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.025134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.070631 (E_RNA) where: Base-Base interactions energy: -426.661 where: short stacking energy: -193.443 Base-Backbone interact. energy: -0.755 local terms energy: -182.654613 where: bonds (distance) C4'-P energy: -31.910 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -41.311 flat angles P-C4'-P energy: -29.268 tors. eta vs tors. theta energy: -54.804 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: 6 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -583.957943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.957943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.224633 (E_RNA) where: Base-Base interactions energy: -398.444 where: short stacking energy: -173.596 Base-Backbone interact. energy: -0.310 local terms energy: -185.471351 where: bonds (distance) C4'-P energy: -35.453 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -35.575 flat angles P-C4'-P energy: -29.002 tors. eta vs tors. theta energy: -54.533 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: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -568.045288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.045288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.197768 (E_RNA) where: Base-Base interactions energy: -387.313 where: short stacking energy: -181.884 Base-Backbone interact. energy: -0.284 local terms energy: -180.600650 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -35.195 flat angles C4'-P-C4' energy: -38.656 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -53.151 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: 7 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -487.195828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.195828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.695764 (E_RNA) where: Base-Base interactions energy: -340.708 where: short stacking energy: -161.219 Base-Backbone interact. energy: -0.726 local terms energy: -146.261824 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -45.519 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: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -447.651186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.651186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.273964 (E_RNA) where: Base-Base interactions energy: -312.088 where: short stacking energy: -141.890 Base-Backbone interact. energy: -0.541 local terms energy: -135.645600 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -30.828 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: 5 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -327.398159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.398159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.614646 (E_RNA) where: Base-Base interactions energy: -198.097 where: short stacking energy: -87.130 Base-Backbone interact. energy: -0.526 local terms energy: -128.990968 where: bonds (distance) C4'-P energy: -33.248 bonds (distance) P-C4' energy: -34.187 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -16.997 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -323.495218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.495218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.510728 (E_RNA) where: Base-Base interactions energy: -197.721 where: short stacking energy: -92.629 Base-Backbone interact. energy: -0.017 local terms energy: -125.773332 where: bonds (distance) C4'-P energy: -34.969 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -21.740 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: 171 Temperature: 0.900000 Total energy: -626.692697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.692697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.859473 (E_RNA) where: Base-Base interactions energy: -436.016 where: short stacking energy: -196.966 Base-Backbone interact. energy: -1.453 local terms energy: -189.390508 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -37.449 flat angles C4'-P-C4' energy: -38.701 flat angles P-C4'-P energy: -29.089 tors. eta vs tors. theta energy: -55.574 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -628.092142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.092142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.108958 (E_RNA) where: Base-Base interactions energy: -443.386 where: short stacking energy: -197.184 Base-Backbone interact. energy: -0.761 local terms energy: -183.961547 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -33.519 flat angles C4'-P-C4' energy: -39.819 flat angles P-C4'-P energy: -27.966 tors. eta vs tors. theta energy: -57.145 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: 10 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -625.530501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.530501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.990918 (E_RNA) where: Base-Base interactions energy: -436.499 where: short stacking energy: -196.705 Base-Backbone interact. energy: -0.339 local terms energy: -189.153358 where: bonds (distance) C4'-P energy: -30.054 bonds (distance) P-C4' energy: -37.516 flat angles C4'-P-C4' energy: -35.799 flat angles P-C4'-P energy: -29.106 tors. eta vs tors. theta energy: -56.679 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -608.485904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.485904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.512266 (E_RNA) where: Base-Base interactions energy: -437.610 where: short stacking energy: -194.036 Base-Backbone interact. energy: -0.045 local terms energy: -170.856845 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -34.208 flat angles C4'-P-C4' energy: -40.575 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -53.392 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -570.895489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.895489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.018016 (E_RNA) where: Base-Base interactions energy: -410.506 where: short stacking energy: -180.500 Base-Backbone interact. energy: -0.527 local terms energy: -159.985139 where: bonds (distance) C4'-P energy: -31.122 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -36.991 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -50.491 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: 171 Temperature: 1.150000 Total energy: -538.250114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.250114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.620389 (E_RNA) where: Base-Base interactions energy: -367.266 where: short stacking energy: -181.357 Base-Backbone interact. energy: -0.282 local terms energy: -171.071919 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -42.172 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -54.128 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -476.185131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.185131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.369650 (E_RNA) where: Base-Base interactions energy: -324.914 where: short stacking energy: -159.010 Base-Backbone interact. energy: -0.273 local terms energy: -151.182309 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -41.304 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: 3 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -444.969727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.969727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.478956 (E_RNA) where: Base-Base interactions energy: -306.803 where: short stacking energy: -129.852 Base-Backbone interact. energy: -0.283 local terms energy: -138.393806 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -36.050 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -316.445840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.445840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.569236 (E_RNA) where: Base-Base interactions energy: -209.063 where: short stacking energy: -105.272 Base-Backbone interact. energy: -1.393 local terms energy: -106.113383 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -18.505 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: 171 Temperature: 1.350000 Total energy: -315.196951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.196951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.357438 (E_RNA) where: Base-Base interactions energy: -203.023 where: short stacking energy: -90.539 Base-Backbone interact. energy: 1.244 local terms energy: -113.578268 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -34.830 flat angles C4'-P-C4' energy: -19.898 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -20.134 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: 4 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -625.983498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.983498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.983498 (E_RNA) where: Base-Base interactions energy: -445.359 where: short stacking energy: -198.895 Base-Backbone interact. energy: -0.963 local terms energy: -179.661060 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -35.501 flat angles C4'-P-C4' energy: -38.671 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -52.160 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: 1 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -631.030873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.030873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.040118 (E_RNA) where: Base-Base interactions energy: -443.832 where: short stacking energy: -197.385 Base-Backbone interact. energy: -0.021 local terms energy: -187.187672 where: bonds (distance) C4'-P energy: -32.835 bonds (distance) P-C4' energy: -36.139 flat angles C4'-P-C4' energy: -37.397 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -55.350 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -614.923317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.923317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.989451 (E_RNA) where: Base-Base interactions energy: -433.264 where: short stacking energy: -193.912 Base-Backbone interact. energy: -0.637 local terms energy: -181.087884 where: bonds (distance) C4'-P energy: -31.258 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -39.067 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -54.670 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: 10 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -612.125368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.125368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.206806 (E_RNA) where: Base-Base interactions energy: -430.960 where: short stacking energy: -187.673 Base-Backbone interact. energy: -0.996 local terms energy: -180.251251 where: bonds (distance) C4'-P energy: -33.408 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -39.176 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -52.021 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: 6 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -584.087043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.087043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.199425 (E_RNA) where: Base-Base interactions energy: -409.668 where: short stacking energy: -183.242 Base-Backbone interact. energy: -0.410 local terms energy: -174.121031 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -38.987 flat angles P-C4'-P energy: -27.969 tors. eta vs tors. theta energy: -53.123 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: 2 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -539.338340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.338340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.419097 (E_RNA) where: Base-Base interactions energy: -380.758 where: short stacking energy: -162.616 Base-Backbone interact. energy: -0.219 local terms energy: -158.441923 where: bonds (distance) C4'-P energy: -34.979 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -51.598 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -432.236446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.236446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.990231 (E_RNA) where: Base-Base interactions energy: -293.151 where: short stacking energy: -129.783 Base-Backbone interact. energy: -1.159 local terms energy: -138.679928 where: bonds (distance) C4'-P energy: -31.262 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -27.518 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -457.748282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.748282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.878594 (E_RNA) where: Base-Base interactions energy: -311.702 where: short stacking energy: -137.206 Base-Backbone interact. energy: -1.211 local terms energy: -144.965436 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -34.764 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -348.495431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.495431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.710341 (E_RNA) where: Base-Base interactions energy: -228.798 where: short stacking energy: -102.421 Base-Backbone interact. energy: -0.262 local terms energy: -119.649919 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -18.544 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: 172 Temperature: 1.350000 Total energy: -305.841519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.841519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.912180 (E_RNA) where: Base-Base interactions energy: -184.161 where: short stacking energy: -94.847 Base-Backbone interact. energy: 0.157 local terms energy: -121.908326 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -18.545 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: 1, replica: 4 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -615.649559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.649559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.663306 (E_RNA) where: Base-Base interactions energy: -435.470 where: short stacking energy: -190.497 Base-Backbone interact. energy: -0.200 local terms energy: -179.993206 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -37.492 flat angles C4'-P-C4' energy: -38.632 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -52.185 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -627.169499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.169499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.276584 (E_RNA) where: Base-Base interactions energy: -444.004 where: short stacking energy: -193.966 Base-Backbone interact. energy: -0.992 local terms energy: -182.279762 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -32.265 flat angles C4'-P-C4' energy: -40.675 flat angles P-C4'-P energy: -30.416 tors. eta vs tors. theta energy: -53.300 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -611.059881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.059881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.098435 (E_RNA) where: Base-Base interactions energy: -427.402 where: short stacking energy: -185.482 Base-Backbone interact. energy: -0.734 local terms energy: -182.962481 where: bonds (distance) C4'-P energy: -32.440 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -36.299 flat angles P-C4'-P energy: -30.612 tors. eta vs tors. theta energy: -51.979 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -602.772515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.772515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.787412 (E_RNA) where: Base-Base interactions energy: -426.182 where: short stacking energy: -181.727 Base-Backbone interact. energy: -0.238 local terms energy: -176.367652 where: bonds (distance) C4'-P energy: -33.799 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -36.541 flat angles P-C4'-P energy: -28.340 tors. eta vs tors. theta energy: -51.471 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -587.744455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.744455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.829996 (E_RNA) where: Base-Base interactions energy: -404.314 where: short stacking energy: -187.747 Base-Backbone interact. energy: -0.012 local terms energy: -183.503673 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -32.716 flat angles C4'-P-C4' energy: -40.280 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -53.274 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -552.266465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.266465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.592558 (E_RNA) where: Base-Base interactions energy: -382.783 where: short stacking energy: -153.739 Base-Backbone interact. energy: -0.083 local terms energy: -169.726543 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -36.613 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -52.826 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: 3 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -423.079022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.079022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.258389 (E_RNA) where: Base-Base interactions energy: -285.814 where: short stacking energy: -130.723 Base-Backbone interact. energy: 1.432 local terms energy: -138.876223 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -30.099 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -458.656295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.656295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.930983 (E_RNA) where: Base-Base interactions energy: -313.931 where: short stacking energy: -149.568 Base-Backbone interact. energy: -0.402 local terms energy: -144.598204 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -37.379 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: 173 Temperature: 1.300000 Total energy: -340.383458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.383458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.674744 (E_RNA) where: Base-Base interactions energy: -220.902 where: short stacking energy: -103.833 Base-Backbone interact. energy: 5.395 local terms energy: -125.167575 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -36.659 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -18.126 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -316.022619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.022619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.105521 (E_RNA) where: Base-Base interactions energy: -204.062 where: short stacking energy: -109.996 Base-Backbone interact. energy: -0.887 local terms energy: -111.156158 where: bonds (distance) C4'-P energy: -35.222 bonds (distance) P-C4' energy: -11.366 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -18.632 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: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -637.199287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.199287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.220473 (E_RNA) where: Base-Base interactions energy: -443.259 where: short stacking energy: -198.238 Base-Backbone interact. energy: -0.018 local terms energy: -193.943002 where: bonds (distance) C4'-P energy: -37.053 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -38.193 flat angles P-C4'-P energy: -29.918 tors. eta vs tors. theta energy: -56.929 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -614.819701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.819701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.127825 (E_RNA) where: Base-Base interactions energy: -434.411 where: short stacking energy: -191.335 Base-Backbone interact. energy: 0.205 local terms energy: -180.921794 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -34.973 flat angles C4'-P-C4' energy: -39.837 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -51.876 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -609.929188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.929188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.016635 (E_RNA) where: Base-Base interactions energy: -428.309 where: short stacking energy: -190.654 Base-Backbone interact. energy: -0.011 local terms energy: -181.696884 where: bonds (distance) C4'-P energy: -31.995 bonds (distance) P-C4' energy: -32.529 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -29.643 tors. eta vs tors. theta energy: -52.624 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -604.398157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.398157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.495588 (E_RNA) where: Base-Base interactions energy: -426.206 where: short stacking energy: -188.045 Base-Backbone interact. energy: -0.471 local terms energy: -177.818576 where: bonds (distance) C4'-P energy: -30.766 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -37.711 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -51.961 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -599.282708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.282708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.536887 (E_RNA) where: Base-Base interactions energy: -417.676 where: short stacking energy: -182.342 Base-Backbone interact. energy: -0.414 local terms energy: -181.446347 where: bonds (distance) C4'-P energy: -33.952 bonds (distance) P-C4' energy: -34.356 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -53.953 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -562.541456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.541456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.552162 (E_RNA) where: Base-Base interactions energy: -387.210 where: short stacking energy: -180.458 Base-Backbone interact. energy: -0.009 local terms energy: -175.333323 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -40.312 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -54.018 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -486.625400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.625400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.646723 (E_RNA) where: Base-Base interactions energy: -328.846 where: short stacking energy: -156.368 Base-Backbone interact. energy: -0.166 local terms energy: -157.635334 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -44.480 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: 3 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -416.813469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.813469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.295488 (E_RNA) where: Base-Base interactions energy: -272.979 where: short stacking energy: -126.207 Base-Backbone interact. energy: -0.412 local terms energy: -143.904022 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -30.826 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -347.998630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.998630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.090968 (E_RNA) where: Base-Base interactions energy: -210.221 where: short stacking energy: -103.777 Base-Backbone interact. energy: -0.793 local terms energy: -137.076774 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -33.065 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -306.481410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.481410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.612329 (E_RNA) where: Base-Base interactions energy: -185.896 where: short stacking energy: -94.789 Base-Backbone interact. energy: 1.151 local terms energy: -121.868295 where: bonds (distance) C4'-P energy: -31.610 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -16.854 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -633.394328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.394328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.532055 (E_RNA) where: Base-Base interactions energy: -440.810 where: short stacking energy: -203.025 Base-Backbone interact. energy: -0.879 local terms energy: -191.842850 where: bonds (distance) C4'-P energy: -38.168 bonds (distance) P-C4' energy: -35.381 flat angles C4'-P-C4' energy: -36.410 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -54.615 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -625.585310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.585310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.585310 (E_RNA) where: Base-Base interactions energy: -438.930 where: short stacking energy: -187.397 Base-Backbone interact. energy: -0.908 local terms energy: -185.747271 where: bonds (distance) C4'-P energy: -33.506 bonds (distance) P-C4' energy: -35.516 flat angles C4'-P-C4' energy: -39.799 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -608.505579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.505579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.540157 (E_RNA) where: Base-Base interactions energy: -435.224 where: short stacking energy: -196.419 Base-Backbone interact. energy: -0.010 local terms energy: -173.306712 where: bonds (distance) C4'-P energy: -34.036 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -36.004 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -56.041 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: 10 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -615.488923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.488923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.587479 (E_RNA) where: Base-Base interactions energy: -437.639 where: short stacking energy: -188.670 Base-Backbone interact. energy: -0.022 local terms energy: -177.926629 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -33.627 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -29.937 tors. eta vs tors. theta energy: -55.355 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -599.403199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.403199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.505574 (E_RNA) where: Base-Base interactions energy: -424.798 where: short stacking energy: -184.025 Base-Backbone interact. energy: 0.930 local terms energy: -175.638440 where: bonds (distance) C4'-P energy: -33.375 bonds (distance) P-C4' energy: -34.487 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -50.879 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: 2 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -528.264272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.264272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.052394 (E_RNA) where: Base-Base interactions energy: -370.095 where: short stacking energy: -174.117 Base-Backbone interact. energy: -0.301 local terms energy: -158.656542 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -38.825 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -52.592 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -488.099587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.099587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.367607 (E_RNA) where: Base-Base interactions energy: -339.968 where: short stacking energy: -150.534 Base-Backbone interact. energy: -0.787 local terms energy: -147.613226 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -40.625 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -413.490947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.490947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.544749 (E_RNA) where: Base-Base interactions energy: -282.300 where: short stacking energy: -133.320 Base-Backbone interact. energy: -0.351 local terms energy: -130.894296 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -37.804 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -27.745 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -343.431591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.431591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.500424 (E_RNA) where: Base-Base interactions energy: -226.225 where: short stacking energy: -115.324 Base-Backbone interact. energy: 0.058 local terms energy: -117.333281 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -9.563 tors. eta vs tors. theta energy: -25.452 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: 175 Temperature: 1.350000 Total energy: -331.417193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.417193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.478367 (E_RNA) where: Base-Base interactions energy: -224.736 where: short stacking energy: -99.012 Base-Backbone interact. energy: 2.854 local terms energy: -109.595564 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -7.193 tors. eta vs tors. theta energy: -20.313 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: 1, replica: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -631.896224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.896224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.904504 (E_RNA) where: Base-Base interactions energy: -443.443 where: short stacking energy: -196.459 Base-Backbone interact. energy: -0.004 local terms energy: -188.456665 where: bonds (distance) C4'-P energy: -31.060 bonds (distance) P-C4' energy: -38.230 flat angles C4'-P-C4' energy: -35.566 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -56.442 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -629.489851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.489851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.546373 (E_RNA) where: Base-Base interactions energy: -438.291 where: short stacking energy: -203.392 Base-Backbone interact. energy: -0.314 local terms energy: -190.941820 where: bonds (distance) C4'-P energy: -36.354 bonds (distance) P-C4' energy: -33.792 flat angles C4'-P-C4' energy: -39.031 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -54.384 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -617.163745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.163745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.243449 (E_RNA) where: Base-Base interactions energy: -437.229 where: short stacking energy: -189.787 Base-Backbone interact. energy: -0.590 local terms energy: -179.424674 where: bonds (distance) C4'-P energy: -32.551 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -34.941 flat angles P-C4'-P energy: -29.187 tors. eta vs tors. theta energy: -54.256 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -596.271425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.271425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.276642 (E_RNA) where: Base-Base interactions energy: -428.157 where: short stacking energy: -191.729 Base-Backbone interact. energy: -0.586 local terms energy: -167.533235 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -35.737 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -53.580 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -590.343087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.343087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.429629 (E_RNA) where: Base-Base interactions energy: -407.809 where: short stacking energy: -177.825 Base-Backbone interact. energy: -0.034 local terms energy: -182.586489 where: bonds (distance) C4'-P energy: -31.316 bonds (distance) P-C4' energy: -35.662 flat angles C4'-P-C4' energy: -36.473 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -52.444 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -553.967696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.967696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.048636 (E_RNA) where: Base-Base interactions energy: -379.388 where: short stacking energy: -174.242 Base-Backbone interact. energy: -0.232 local terms energy: -174.428475 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -38.376 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -55.988 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -443.755874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.755874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.242497 (E_RNA) where: Base-Base interactions energy: -283.729 where: short stacking energy: -147.453 Base-Backbone interact. energy: -0.401 local terms energy: -160.112355 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -36.598 flat angles C4'-P-C4' energy: -35.927 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: -34.739 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -448.667938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.667938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.876776 (E_RNA) where: Base-Base interactions energy: -303.780 where: short stacking energy: -142.347 Base-Backbone interact. energy: 0.293 local terms energy: -145.390720 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -34.225 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: 176 Temperature: 1.300000 Total energy: -360.535332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.535332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.617455 (E_RNA) where: Base-Base interactions energy: -244.783 where: short stacking energy: -117.226 Base-Backbone interact. energy: 2.792 local terms energy: -118.626076 where: bonds (distance) C4'-P energy: -16.261 bonds (distance) P-C4' energy: -35.209 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -28.856 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: 176 Temperature: 1.350000 Total energy: -348.147810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.147810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.204679 (E_RNA) where: Base-Base interactions energy: -233.128 where: short stacking energy: -107.346 Base-Backbone interact. energy: 0.798 local terms energy: -115.874378 where: bonds (distance) C4'-P energy: -30.816 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -8.828 tors. eta vs tors. theta energy: -26.813 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -628.617245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.617245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.619009 (E_RNA) where: Base-Base interactions energy: -457.173 where: short stacking energy: -204.792 Base-Backbone interact. energy: -0.525 local terms energy: -170.921636 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -33.704 flat angles C4'-P-C4' energy: -38.699 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -54.069 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: 177 Temperature: 0.950000 Total energy: -624.458119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.458119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.493685 (E_RNA) where: Base-Base interactions energy: -441.347 where: short stacking energy: -187.865 Base-Backbone interact. energy: -0.632 local terms energy: -182.514933 where: bonds (distance) C4'-P energy: -33.059 bonds (distance) P-C4' energy: -33.061 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -55.728 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -617.788150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.788150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.053163 (E_RNA) where: Base-Base interactions energy: -429.615 where: short stacking energy: -196.164 Base-Backbone interact. energy: -0.931 local terms energy: -187.506557 where: bonds (distance) C4'-P energy: -31.706 bonds (distance) P-C4' energy: -35.170 flat angles C4'-P-C4' energy: -38.621 flat angles P-C4'-P energy: -28.036 tors. eta vs tors. theta energy: -53.974 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: 10 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -595.185737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.185737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.260669 (E_RNA) where: Base-Base interactions energy: -413.920 where: short stacking energy: -185.455 Base-Backbone interact. energy: -0.187 local terms energy: -181.154505 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -40.678 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -53.550 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: 9 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -596.038321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.038321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.187309 (E_RNA) where: Base-Base interactions energy: -415.488 where: short stacking energy: -177.337 Base-Backbone interact. energy: -0.296 local terms energy: -180.403978 where: bonds (distance) C4'-P energy: -33.990 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -38.729 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -50.915 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: 2 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -550.747879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.747879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.797019 (E_RNA) where: Base-Base interactions energy: -374.931 where: short stacking energy: -162.549 Base-Backbone interact. energy: -1.165 local terms energy: -174.700883 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -35.475 flat angles C4'-P-C4' energy: -39.737 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -49.491 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: 3 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -436.558858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.558858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.734681 (E_RNA) where: Base-Base interactions energy: -288.723 where: short stacking energy: -145.738 Base-Backbone interact. energy: -0.114 local terms energy: -147.897910 where: bonds (distance) C4'-P energy: -33.800 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -38.220 flat angles P-C4'-P energy: -10.475 tors. eta vs tors. theta energy: -38.402 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: 8, replica: 7 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -457.434923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.434923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.523516 (E_RNA) where: Base-Base interactions energy: -326.572 where: short stacking energy: -158.171 Base-Backbone interact. energy: -0.660 local terms energy: -130.292323 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -36.987 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: 177 Temperature: 1.300000 Total energy: -349.192761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.192761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.495368 (E_RNA) where: Base-Base interactions energy: -217.731 where: short stacking energy: -118.160 Base-Backbone interact. energy: -1.111 local terms energy: -130.653586 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -36.215 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -23.435 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: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -328.055720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.055720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.346692 (E_RNA) where: Base-Base interactions energy: -207.597 where: short stacking energy: -95.577 Base-Backbone interact. energy: -0.263 local terms energy: -120.486619 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -20.601 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: 1, replica: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -642.192556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.192556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.270310 (E_RNA) where: Base-Base interactions energy: -444.972 where: short stacking energy: -205.876 Base-Backbone interact. energy: -0.629 local terms energy: -196.668941 where: bonds (distance) C4'-P energy: -34.003 bonds (distance) P-C4' energy: -36.339 flat angles C4'-P-C4' energy: -41.317 flat angles P-C4'-P energy: -28.286 tors. eta vs tors. theta energy: -56.723 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: 178 Temperature: 0.950000 Total energy: -618.144942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.144942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.210178 (E_RNA) where: Base-Base interactions energy: -431.708 where: short stacking energy: -188.896 Base-Backbone interact. energy: -0.038 local terms energy: -186.464048 where: bonds (distance) C4'-P energy: -33.933 bonds (distance) P-C4' energy: -33.895 flat angles C4'-P-C4' energy: -38.608 flat angles P-C4'-P energy: -29.391 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -613.205003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.205003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.481607 (E_RNA) where: Base-Base interactions energy: -425.718 where: short stacking energy: -181.879 Base-Backbone interact. energy: -1.199 local terms energy: -186.564349 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -37.402 flat angles P-C4'-P energy: -31.751 tors. eta vs tors. theta energy: -57.624 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -592.975814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.975814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.223280 (E_RNA) where: Base-Base interactions energy: -421.470 where: short stacking energy: -199.186 Base-Backbone interact. energy: -0.138 local terms energy: -171.614953 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -33.675 flat angles C4'-P-C4' energy: -39.529 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -52.127 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -598.340234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.340234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.378911 (E_RNA) where: Base-Base interactions energy: -421.922 where: short stacking energy: -192.706 Base-Backbone interact. energy: -0.729 local terms energy: -175.727714 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -29.737 tors. eta vs tors. theta energy: -55.308 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: 178 Temperature: 1.150000 Total energy: -543.938254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.938254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.127265 (E_RNA) where: Base-Base interactions energy: -372.903 where: short stacking energy: -163.263 Base-Backbone interact. energy: -0.138 local terms energy: -171.085428 where: bonds (distance) C4'-P energy: -30.290 bonds (distance) P-C4' energy: -37.493 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -448.712927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.712927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.712927 (E_RNA) where: Base-Base interactions energy: -313.667 where: short stacking energy: -139.494 Base-Backbone interact. energy: -0.989 local terms energy: -134.056560 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -32.673 Dist. restrs. and SS energy: 0.000 (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: 178 Temperature: 1.250000 Total energy: -441.778180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.778180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.973116 (E_RNA) where: Base-Base interactions energy: -292.971 where: short stacking energy: -133.275 Base-Backbone interact. energy: -0.376 local terms energy: -148.625678 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -38.451 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -356.117334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.117334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.176025 (E_RNA) where: Base-Base interactions energy: -231.714 where: short stacking energy: -114.851 Base-Backbone interact. energy: 0.636 local terms energy: -125.097528 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -27.004 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: 5 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -300.845947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.845947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.202977 (E_RNA) where: Base-Base interactions energy: -190.471 where: short stacking energy: -92.860 Base-Backbone interact. energy: 0.506 local terms energy: -111.237510 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -14.203 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: 1, replica: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -630.217057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.217057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.252791 (E_RNA) where: Base-Base interactions energy: -441.732 where: short stacking energy: -194.849 Base-Backbone interact. energy: -0.025 local terms energy: -188.495813 where: bonds (distance) C4'-P energy: -31.432 bonds (distance) P-C4' energy: -35.968 flat angles C4'-P-C4' energy: -37.808 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -56.099 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: 179 Temperature: 0.950000 Total energy: -629.134221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.134221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.269294 (E_RNA) where: Base-Base interactions energy: -447.728 where: short stacking energy: -204.519 Base-Backbone interact. energy: -0.301 local terms energy: -181.239793 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -33.389 flat angles C4'-P-C4' energy: -37.409 flat angles P-C4'-P energy: -30.677 tors. eta vs tors. theta energy: -54.672 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -605.972988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.972988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.026185 (E_RNA) where: Base-Base interactions energy: -424.804 where: short stacking energy: -183.671 Base-Backbone interact. energy: -0.211 local terms energy: -181.011051 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -39.196 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -53.890 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -599.807388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.807388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.851261 (E_RNA) where: Base-Base interactions energy: -429.619 where: short stacking energy: -179.253 Base-Backbone interact. energy: -2.433 local terms energy: -167.800144 where: bonds (distance) C4'-P energy: -33.208 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -54.683 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -583.009457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.009457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.079044 (E_RNA) where: Base-Base interactions energy: -413.382 where: short stacking energy: -176.421 Base-Backbone interact. energy: -0.255 local terms energy: -169.441488 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -53.072 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: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -532.780698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.780698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.915358 (E_RNA) where: Base-Base interactions energy: -372.617 where: short stacking energy: -160.784 Base-Backbone interact. energy: -0.077 local terms energy: -160.221001 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -37.333 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -48.614 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: 7 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -477.112670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.112670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.404147 (E_RNA) where: Base-Base interactions energy: -329.524 where: short stacking energy: -153.874 Base-Backbone interact. energy: -0.500 local terms energy: -147.380499 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -42.105 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -450.171578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.171578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.358598 (E_RNA) where: Base-Base interactions energy: -318.121 where: short stacking energy: -141.099 Base-Backbone interact. energy: -0.081 local terms energy: -132.156617 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -34.080 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -335.197398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.197398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.574146 (E_RNA) where: Base-Base interactions energy: -216.774 where: short stacking energy: -102.093 Base-Backbone interact. energy: -0.460 local terms energy: -118.341000 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -16.725 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: 5 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -300.653391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.653391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.938592 (E_RNA) where: Base-Base interactions energy: -174.708 where: short stacking energy: -86.558 Base-Backbone interact. energy: -1.052 local terms energy: -125.179505 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -17.334 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -637.862205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.862205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.928505 (E_RNA) where: Base-Base interactions energy: -443.173 where: short stacking energy: -197.431 Base-Backbone interact. energy: -0.247 local terms energy: -194.509194 where: bonds (distance) C4'-P energy: -35.081 bonds (distance) P-C4' energy: -35.526 flat angles C4'-P-C4' energy: -39.738 flat angles P-C4'-P energy: -28.335 tors. eta vs tors. theta energy: -55.829 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: 180 Temperature: 0.950000 Total energy: -629.375072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.375072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.457484 (E_RNA) where: Base-Base interactions energy: -443.963 where: short stacking energy: -199.894 Base-Backbone interact. energy: 1.431 local terms energy: -186.925076 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -35.844 flat angles P-C4'-P energy: -31.579 tors. eta vs tors. theta energy: -56.788 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: 10 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -610.480917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.480917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.508414 (E_RNA) where: Base-Base interactions energy: -433.221 where: short stacking energy: -189.325 Base-Backbone interact. energy: -0.679 local terms energy: -176.607700 where: bonds (distance) C4'-P energy: -33.318 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -40.964 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -54.711 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -606.945244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.945244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.050487 (E_RNA) where: Base-Base interactions energy: -426.385 where: short stacking energy: -186.347 Base-Backbone interact. energy: -0.288 local terms energy: -180.377733 where: bonds (distance) C4'-P energy: -29.826 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -37.429 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -53.431 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -571.833735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.833735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.056738 (E_RNA) where: Base-Base interactions energy: -402.395 where: short stacking energy: -176.950 Base-Backbone interact. energy: 1.048 local terms energy: -170.709358 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -36.751 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -52.381 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -573.025863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.025863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.102220 (E_RNA) where: Base-Base interactions energy: -412.642 where: short stacking energy: -190.988 Base-Backbone interact. energy: -0.450 local terms energy: -160.010027 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -53.855 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -472.745496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.745496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.925668 (E_RNA) where: Base-Base interactions energy: -315.929 where: short stacking energy: -141.560 Base-Backbone interact. energy: -0.901 local terms energy: -156.095308 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -39.828 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -41.358 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -461.728598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.728598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.861149 (E_RNA) where: Base-Base interactions energy: -316.444 where: short stacking energy: -138.244 Base-Backbone interact. energy: -0.782 local terms energy: -144.635628 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -34.970 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: 180 Temperature: 1.300000 Total energy: -326.720416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.720416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.832062 (E_RNA) where: Base-Base interactions energy: -212.854 where: short stacking energy: -106.890 Base-Backbone interact. energy: 0.087 local terms energy: -114.065963 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -22.076 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -306.366217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.366217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.815321 (E_RNA) where: Base-Base interactions energy: -190.706 where: short stacking energy: -102.045 Base-Backbone interact. energy: 1.180 local terms energy: -117.289654 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -16.859 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: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -628.416286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.416286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.495847 (E_RNA) where: Base-Base interactions energy: -432.799 where: short stacking energy: -189.924 Base-Backbone interact. energy: -1.714 local terms energy: -193.983473 where: bonds (distance) C4'-P energy: -35.250 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -39.493 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -57.984 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: 10 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -615.141975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.141975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.263829 (E_RNA) where: Base-Base interactions energy: -432.325 where: short stacking energy: -191.795 Base-Backbone interact. energy: -0.028 local terms energy: -182.910772 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -33.613 flat angles C4'-P-C4' energy: -40.916 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -52.605 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: 1 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -617.712482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.712482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.857539 (E_RNA) where: Base-Base interactions energy: -429.556 where: short stacking energy: -184.564 Base-Backbone interact. energy: -0.537 local terms energy: -187.764520 where: bonds (distance) C4'-P energy: -34.255 bonds (distance) P-C4' energy: -32.646 flat angles C4'-P-C4' energy: -39.717 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -53.306 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: 9 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -581.229911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.229911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.612785 (E_RNA) where: Base-Base interactions energy: -410.692 where: short stacking energy: -191.555 Base-Backbone interact. energy: -0.726 local terms energy: -170.194878 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -34.022 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -57.664 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: 4 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -588.115764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.115764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.198849 (E_RNA) where: Base-Base interactions energy: -408.783 where: short stacking energy: -179.512 Base-Backbone interact. energy: -1.217 local terms energy: -178.198997 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -34.034 flat angles C4'-P-C4' energy: -36.719 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -52.971 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: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -547.381512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.381512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.887660 (E_RNA) where: Base-Base interactions energy: -384.538 where: short stacking energy: -166.487 Base-Backbone interact. energy: -0.327 local terms energy: -163.023204 where: bonds (distance) C4'-P energy: -34.094 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -49.331 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: 7, replica: 3 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -482.689742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.689742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.888998 (E_RNA) where: Base-Base interactions energy: -329.806 where: short stacking energy: -154.118 Base-Backbone interact. energy: -0.165 local terms energy: -152.918246 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -40.468 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: 8 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -347.313564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.313564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.327789 (E_RNA) where: Base-Base interactions energy: -211.418 where: short stacking energy: -116.800 Base-Backbone interact. energy: -0.279 local terms energy: -135.630537 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -27.851 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -438.611405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.611405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.755229 (E_RNA) where: Base-Base interactions energy: -301.821 where: short stacking energy: -129.128 Base-Backbone interact. energy: -1.112 local terms energy: -135.822388 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -33.685 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -321.126189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.126189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.242300 (E_RNA) where: Base-Base interactions energy: -191.660 where: short stacking energy: -100.298 Base-Backbone interact. energy: -0.429 local terms energy: -129.153581 where: bonds (distance) C4'-P energy: -31.969 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -23.222 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: 10 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -632.477917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.477917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.582464 (E_RNA) where: Base-Base interactions energy: -443.755 where: short stacking energy: -202.306 Base-Backbone interact. energy: -0.078 local terms energy: -188.749099 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -34.089 flat angles C4'-P-C4' energy: -38.355 flat angles P-C4'-P energy: -31.192 tors. eta vs tors. theta energy: -56.541 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -618.956301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.956301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.984406 (E_RNA) where: Base-Base interactions energy: -437.180 where: short stacking energy: -197.605 Base-Backbone interact. energy: -0.014 local terms energy: -181.789932 where: bonds (distance) C4'-P energy: -34.313 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -40.714 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -51.645 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: 9 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -592.099908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.099908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.167815 (E_RNA) where: Base-Base interactions energy: -412.710 where: short stacking energy: -188.800 Base-Backbone interact. energy: -0.138 local terms energy: -179.320253 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -31.764 flat angles C4'-P-C4' energy: -38.629 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -55.065 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: 182 Temperature: 1.050000 Total energy: -614.253961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.253961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.295479 (E_RNA) where: Base-Base interactions energy: -426.051 where: short stacking energy: -183.432 Base-Backbone interact. energy: 0.574 local terms energy: -188.818457 where: bonds (distance) C4'-P energy: -34.388 bonds (distance) P-C4' energy: -36.743 flat angles C4'-P-C4' energy: -36.471 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -52.810 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: 4 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -590.522304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.522304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.695721 (E_RNA) where: Base-Base interactions energy: -419.728 where: short stacking energy: -184.727 Base-Backbone interact. energy: -0.236 local terms energy: -170.731619 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -32.939 flat angles C4'-P-C4' energy: -40.442 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -51.551 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -570.918279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.918279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.395046 (E_RNA) where: Base-Base interactions energy: -403.944 where: short stacking energy: -184.778 Base-Backbone interact. energy: -0.219 local terms energy: -167.232492 where: bonds (distance) C4'-P energy: -34.482 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -56.815 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -485.081678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.081678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.338623 (E_RNA) where: Base-Base interactions energy: -344.346 where: short stacking energy: -154.050 Base-Backbone interact. energy: 1.805 local terms energy: -142.797664 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -21.289 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -39.231 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -331.294806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.294806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.810065 (E_RNA) where: Base-Base interactions energy: -203.273 where: short stacking energy: -128.776 Base-Backbone interact. energy: -0.322 local terms energy: -128.215430 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -26.436 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: 7 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -441.524774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.524774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.155914 (E_RNA) where: Base-Base interactions energy: -305.114 where: short stacking energy: -135.696 Base-Backbone interact. energy: -1.222 local terms energy: -135.819750 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -33.002 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -311.125038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.125038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.355351 (E_RNA) where: Base-Base interactions energy: -192.088 where: short stacking energy: -103.214 Base-Backbone interact. energy: -0.244 local terms energy: -119.023100 where: bonds (distance) C4'-P energy: -31.785 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -22.578 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: 10 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -627.829418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.829418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.155146 (E_RNA) where: Base-Base interactions energy: -441.854 where: short stacking energy: -193.836 Base-Backbone interact. energy: -0.151 local terms energy: -186.150342 where: bonds (distance) C4'-P energy: -37.011 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -38.719 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -52.689 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: 2, replica: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -623.624715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.624715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.732038 (E_RNA) where: Base-Base interactions energy: -445.355 where: short stacking energy: -192.734 Base-Backbone interact. energy: -0.932 local terms energy: -177.445620 where: bonds (distance) C4'-P energy: -31.122 bonds (distance) P-C4' energy: -36.855 flat angles C4'-P-C4' energy: -36.365 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -54.254 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -602.787532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.787532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.957235 (E_RNA) where: Base-Base interactions energy: -419.191 where: short stacking energy: -182.769 Base-Backbone interact. energy: -0.068 local terms energy: -183.698499 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -38.268 flat angles C4'-P-C4' energy: -38.859 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -54.417 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -606.510428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.510428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.736365 (E_RNA) where: Base-Base interactions energy: -429.453 where: short stacking energy: -193.070 Base-Backbone interact. energy: -0.814 local terms energy: -176.469145 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -29.100 tors. eta vs tors. theta energy: -55.083 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -594.187481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.187481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.187481 (E_RNA) where: Base-Base interactions energy: -420.302 where: short stacking energy: -184.290 Base-Backbone interact. energy: -1.648 local terms energy: -172.237431 where: bonds (distance) C4'-P energy: -32.794 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -51.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -555.914940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.914940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.040680 (E_RNA) where: Base-Base interactions energy: -390.916 where: short stacking energy: -177.131 Base-Backbone interact. energy: -0.277 local terms energy: -164.847959 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -54.897 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: 3 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -481.358205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.358205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.520411 (E_RNA) where: Base-Base interactions energy: -326.594 where: short stacking energy: -150.505 Base-Backbone interact. energy: -0.144 local terms energy: -154.781885 where: bonds (distance) C4'-P energy: -30.344 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -46.744 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -430.729137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.729137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.759623 (E_RNA) where: Base-Base interactions energy: -298.096 where: short stacking energy: -125.020 Base-Backbone interact. energy: 0.333 local terms energy: -132.997290 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -28.407 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -331.036677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.036677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.506464 (E_RNA) where: Base-Base interactions energy: -205.597 where: short stacking energy: -108.611 Base-Backbone interact. energy: -0.431 local terms energy: -125.478498 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -19.409 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: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -311.575607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.575607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.602505 (E_RNA) where: Base-Base interactions energy: -196.415 where: short stacking energy: -102.483 Base-Backbone interact. energy: -0.301 local terms energy: -114.886169 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -9.721 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: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -634.248509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.248509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.342928 (E_RNA) where: Base-Base interactions energy: -441.541 where: short stacking energy: -198.675 Base-Backbone interact. energy: -0.051 local terms energy: -192.750784 where: bonds (distance) C4'-P energy: -35.282 bonds (distance) P-C4' energy: -33.641 flat angles C4'-P-C4' energy: -42.000 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -55.552 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: 10 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -614.591051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.591051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.652938 (E_RNA) where: Base-Base interactions energy: -430.779 where: short stacking energy: -198.897 Base-Backbone interact. energy: -0.028 local terms energy: -183.845921 where: bonds (distance) C4'-P energy: -35.334 bonds (distance) P-C4' energy: -35.630 flat angles C4'-P-C4' energy: -36.556 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -598.947787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.947787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.264325 (E_RNA) where: Base-Base interactions energy: -415.037 where: short stacking energy: -186.928 Base-Backbone interact. energy: -0.334 local terms energy: -183.893057 where: bonds (distance) C4'-P energy: -33.185 bonds (distance) P-C4' energy: -34.167 flat angles C4'-P-C4' energy: -38.115 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -51.405 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: 4 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -608.788846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.788846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.810508 (E_RNA) where: Base-Base interactions energy: -423.001 where: short stacking energy: -194.143 Base-Backbone interact. energy: -1.415 local terms energy: -184.395214 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -39.403 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -52.011 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: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -598.396478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.396478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.444067 (E_RNA) where: Base-Base interactions energy: -418.522 where: short stacking energy: -174.170 Base-Backbone interact. energy: -0.550 local terms energy: -179.371682 where: bonds (distance) C4'-P energy: -29.288 bonds (distance) P-C4' energy: -32.586 flat angles C4'-P-C4' energy: -40.564 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -48.887 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: 184 Temperature: 1.150000 Total energy: -535.255002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.255002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.433519 (E_RNA) where: Base-Base interactions energy: -373.080 where: short stacking energy: -157.765 Base-Backbone interact. energy: -0.321 local terms energy: -162.032601 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -32.526 tors. eta vs tors. theta energy: -46.343 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -483.665098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.665098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.795610 (E_RNA) where: Base-Base interactions energy: -340.113 where: short stacking energy: -137.210 Base-Backbone interact. energy: -0.110 local terms energy: -143.572556 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -42.837 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: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -373.377880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.377880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.865867 (E_RNA) where: Base-Base interactions energy: -248.356 where: short stacking energy: -113.833 Base-Backbone interact. energy: 1.911 local terms energy: -127.420704 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -21.389 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -308.998705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.998705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.075857 (E_RNA) where: Base-Base interactions energy: -183.971 where: short stacking energy: -87.521 Base-Backbone interact. energy: -1.322 local terms energy: -123.782476 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -23.953 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -332.677198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.677198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.785452 (E_RNA) where: Base-Base interactions energy: -236.679 where: short stacking energy: -110.544 Base-Backbone interact. energy: 0.445 local terms energy: -96.551716 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -12.807 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -21.696 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: 1, replica: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -636.642820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.642820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.787141 (E_RNA) where: Base-Base interactions energy: -451.613 where: short stacking energy: -197.992 Base-Backbone interact. energy: -0.472 local terms energy: -184.702259 where: bonds (distance) C4'-P energy: -33.520 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -38.769 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -57.956 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -618.686244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.686244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.765821 (E_RNA) where: Base-Base interactions energy: -433.643 where: short stacking energy: -193.403 Base-Backbone interact. energy: -0.222 local terms energy: -184.900826 where: bonds (distance) C4'-P energy: -31.404 bonds (distance) P-C4' energy: -36.824 flat angles C4'-P-C4' energy: -38.753 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -53.450 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -604.523822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.523822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.591948 (E_RNA) where: Base-Base interactions energy: -424.688 where: short stacking energy: -184.387 Base-Backbone interact. energy: -0.571 local terms energy: -179.333352 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -34.715 flat angles C4'-P-C4' energy: -37.859 flat angles P-C4'-P energy: -29.604 tors. eta vs tors. theta energy: -48.006 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: 185 Temperature: 1.050000 Total energy: -604.848826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.848826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.149328 (E_RNA) where: Base-Base interactions energy: -424.575 where: short stacking energy: -187.284 Base-Backbone interact. energy: -0.283 local terms energy: -180.291944 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -29.029 tors. eta vs tors. theta energy: -55.671 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -599.875676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.875676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.921541 (E_RNA) where: Base-Base interactions energy: -413.359 where: short stacking energy: -181.860 Base-Backbone interact. energy: -0.871 local terms energy: -185.691354 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -40.812 flat angles P-C4'-P energy: -30.365 tors. eta vs tors. theta energy: -52.988 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -538.517725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.517725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.729833 (E_RNA) where: Base-Base interactions energy: -371.840 where: short stacking energy: -171.284 Base-Backbone interact. energy: -0.593 local terms energy: -166.296768 where: bonds (distance) C4'-P energy: -33.083 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -47.854 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -468.008927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.008927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.330364 (E_RNA) where: Base-Base interactions energy: -314.056 where: short stacking energy: -142.435 Base-Backbone interact. energy: -0.990 local terms energy: -153.283724 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -36.696 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -39.281 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: 5 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -353.116023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.116023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.475192 (E_RNA) where: Base-Base interactions energy: -227.701 where: short stacking energy: -114.792 Base-Backbone interact. energy: -0.270 local terms energy: -125.504563 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -31.898 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -329.255110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.255110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.310943 (E_RNA) where: Base-Base interactions energy: -189.401 where: short stacking energy: -98.050 Base-Backbone interact. energy: -0.331 local terms energy: -139.578968 where: bonds (distance) C4'-P energy: -33.084 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -20.699 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: 185 Temperature: 1.350000 Total energy: -293.694513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.694513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.219480 (E_RNA) where: Base-Base interactions energy: -193.525 where: short stacking energy: -95.477 Base-Backbone interact. energy: -2.189 local terms energy: -98.505584 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -11.809 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -15.279 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: 10 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -629.725559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.725559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.858232 (E_RNA) where: Base-Base interactions energy: -452.271 where: short stacking energy: -199.705 Base-Backbone interact. energy: -0.306 local terms energy: -177.280731 where: bonds (distance) C4'-P energy: -31.562 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -28.844 tors. eta vs tors. theta energy: -53.684 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -623.366426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.366426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.726695 (E_RNA) where: Base-Base interactions energy: -430.013 where: short stacking energy: -192.751 Base-Backbone interact. energy: -0.292 local terms energy: -193.422183 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -34.485 flat angles C4'-P-C4' energy: -40.657 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: -55.884 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: 3, replica: 1 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -607.860368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.860368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.927217 (E_RNA) where: Base-Base interactions energy: -432.231 where: short stacking energy: -192.615 Base-Backbone interact. energy: -0.282 local terms energy: -175.413807 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -38.528 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -54.750 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: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -594.697031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.697031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.859982 (E_RNA) where: Base-Base interactions energy: -414.394 where: short stacking energy: -174.773 Base-Backbone interact. energy: -0.683 local terms energy: -179.782258 where: bonds (distance) C4'-P energy: -32.290 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -38.412 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -49.656 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: 4 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -585.050684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.050684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.078685 (E_RNA) where: Base-Base interactions energy: -421.662 where: short stacking energy: -176.215 Base-Backbone interact. energy: -0.347 local terms energy: -163.069814 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -33.555 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -46.420 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: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -572.956905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.956905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.019490 (E_RNA) where: Base-Base interactions energy: -391.549 where: short stacking energy: -175.452 Base-Backbone interact. energy: -0.172 local terms energy: -181.297946 where: bonds (distance) C4'-P energy: -33.236 bonds (distance) P-C4' energy: -34.125 flat angles C4'-P-C4' energy: -39.547 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -47.031 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: 186 Temperature: 1.200000 Total energy: -352.673923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.673923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.959173 (E_RNA) where: Base-Base interactions energy: -219.390 where: short stacking energy: -104.619 Base-Backbone interact. energy: 0.431 local terms energy: -134.000349 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -21.317 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: 186 Temperature: 1.250000 Total energy: -453.725094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.725094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.966802 (E_RNA) where: Base-Base interactions energy: -301.137 where: short stacking energy: -132.254 Base-Backbone interact. energy: -1.043 local terms energy: -151.787578 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -38.567 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -335.056765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.056765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.327949 (E_RNA) where: Base-Base interactions energy: -200.888 where: short stacking energy: -94.845 Base-Backbone interact. energy: 1.203 local terms energy: -135.643058 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -37.108 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -27.941 tors. eta vs tors. theta energy: -21.111 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -338.358992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.358992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.798820 (E_RNA) where: Base-Base interactions energy: -216.585 where: short stacking energy: -114.134 Base-Backbone interact. energy: 0.353 local terms energy: -122.566791 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -37.381 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -26.311 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: 10 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -625.378079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.378079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.439870 (E_RNA) where: Base-Base interactions energy: -435.555 where: short stacking energy: -184.018 Base-Backbone interact. energy: -0.183 local terms energy: -189.701919 where: bonds (distance) C4'-P energy: -30.484 bonds (distance) P-C4' energy: -37.964 flat angles C4'-P-C4' energy: -42.194 flat angles P-C4'-P energy: -27.998 tors. eta vs tors. theta energy: -51.060 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: 187 Temperature: 0.950000 Total energy: -622.469023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.469023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.859528 (E_RNA) where: Base-Base interactions energy: -431.697 where: short stacking energy: -196.219 Base-Backbone interact. energy: 0.297 local terms energy: -191.459632 where: bonds (distance) C4'-P energy: -32.447 bonds (distance) P-C4' energy: -36.208 flat angles C4'-P-C4' energy: -37.996 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -56.072 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: 3, replica: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -618.227871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.227871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.242963 (E_RNA) where: Base-Base interactions energy: -435.079 where: short stacking energy: -192.802 Base-Backbone interact. energy: -0.501 local terms energy: -182.662070 where: bonds (distance) C4'-P energy: -34.012 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -37.089 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -55.260 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: 4 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -616.950800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.950800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.354421 (E_RNA) where: Base-Base interactions energy: -438.504 where: short stacking energy: -200.705 Base-Backbone interact. energy: -0.014 local terms energy: -178.836812 where: bonds (distance) C4'-P energy: -35.642 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -38.962 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -54.152 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: 5, replica: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -593.517273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.517273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.821537 (E_RNA) where: Base-Base interactions energy: -419.600 where: short stacking energy: -180.448 Base-Backbone interact. energy: -0.019 local terms energy: -174.202305 where: bonds (distance) C4'-P energy: -30.609 bonds (distance) P-C4' energy: -34.266 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -547.666208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.666208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.893797 (E_RNA) where: Base-Base interactions energy: -388.980 where: short stacking energy: -176.593 Base-Backbone interact. energy: -1.283 local terms energy: -157.630603 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -49.416 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: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -388.264477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.264477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.555915 (E_RNA) where: Base-Base interactions energy: -243.308 where: short stacking energy: -103.941 Base-Backbone interact. energy: -0.655 local terms energy: -144.592779 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -33.841 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -31.304 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -457.066074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.066074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.645060 (E_RNA) where: Base-Base interactions energy: -302.631 where: short stacking energy: -145.935 Base-Backbone interact. energy: -0.058 local terms energy: -154.955989 where: bonds (distance) C4'-P energy: -36.383 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -34.878 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: 9, replica: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -332.459560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.459560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.796983 (E_RNA) where: Base-Base interactions energy: -206.175 where: short stacking energy: -98.981 Base-Backbone interact. energy: -0.529 local terms energy: -126.092910 where: bonds (distance) C4'-P energy: -29.959 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -21.508 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -335.622870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.622870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.797758 (E_RNA) where: Base-Base interactions energy: -218.895 where: short stacking energy: -104.536 Base-Backbone interact. energy: -0.369 local terms energy: -116.534497 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -19.654 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: 10 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -627.315169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.315169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.364148 (E_RNA) where: Base-Base interactions energy: -448.447 where: short stacking energy: -192.835 Base-Backbone interact. energy: -1.335 local terms energy: -177.582512 where: bonds (distance) C4'-P energy: -38.424 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -36.883 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -50.747 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: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -631.569772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.569772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.582403 (E_RNA) where: Base-Base interactions energy: -444.500 where: short stacking energy: -199.492 Base-Backbone interact. energy: -0.071 local terms energy: -187.011430 where: bonds (distance) C4'-P energy: -32.825 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -40.371 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -56.930 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: 4 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -618.600864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.600864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.603786 (E_RNA) where: Base-Base interactions energy: -433.493 where: short stacking energy: -197.634 Base-Backbone interact. energy: -0.045 local terms energy: -185.066174 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -39.136 flat angles P-C4'-P energy: -29.680 tors. eta vs tors. theta energy: -55.321 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: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -612.250086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.250086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.446152 (E_RNA) where: Base-Base interactions energy: -434.616 where: short stacking energy: -193.789 Base-Backbone interact. energy: -0.352 local terms energy: -177.478004 where: bonds (distance) C4'-P energy: -33.650 bonds (distance) P-C4' energy: -37.702 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -51.808 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -592.285142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.285142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.375046 (E_RNA) where: Base-Base interactions energy: -423.651 where: short stacking energy: -190.187 Base-Backbone interact. energy: -0.020 local terms energy: -168.704109 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -39.883 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -55.328 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: 2 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -533.562238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.562238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.831320 (E_RNA) where: Base-Base interactions energy: -375.671 where: short stacking energy: -162.987 Base-Backbone interact. energy: -0.641 local terms energy: -157.519429 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -32.498 flat angles C4'-P-C4' energy: -38.587 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -40.701 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -469.860838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.860838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.583871 (E_RNA) where: Base-Base interactions energy: -316.236 where: short stacking energy: -143.774 Base-Backbone interact. energy: -0.457 local terms energy: -153.891192 where: bonds (distance) C4'-P energy: -36.095 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -36.589 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -356.573181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.573181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.057857 (E_RNA) where: Base-Base interactions energy: -224.663 where: short stacking energy: -109.827 Base-Backbone interact. energy: 5.095 local terms energy: -137.489408 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -24.258 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: 9, replica: 7 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -340.392770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.392770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.601236 (E_RNA) where: Base-Base interactions energy: -211.747 where: short stacking energy: -91.867 Base-Backbone interact. energy: 0.838 local terms energy: -129.691720 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -23.578 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -313.267022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.267022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.499764 (E_RNA) where: Base-Base interactions energy: -196.515 where: short stacking energy: -108.185 Base-Backbone interact. energy: -2.722 local terms energy: -114.262668 where: bonds (distance) C4'-P energy: -30.704 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -19.048 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -626.639565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.639565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.756907 (E_RNA) where: Base-Base interactions energy: -440.653 where: short stacking energy: -193.723 Base-Backbone interact. energy: -0.582 local terms energy: -185.521216 where: bonds (distance) C4'-P energy: -31.052 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -41.038 flat angles P-C4'-P energy: -29.592 tors. eta vs tors. theta energy: -55.057 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -622.521917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.521917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.931279 (E_RNA) where: Base-Base interactions energy: -438.521 where: short stacking energy: -192.406 Base-Backbone interact. energy: -1.425 local terms energy: -182.985954 where: bonds (distance) C4'-P energy: -35.688 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -38.304 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -611.115791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.115791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.473304 (E_RNA) where: Base-Base interactions energy: -429.893 where: short stacking energy: -186.963 Base-Backbone interact. energy: -0.301 local terms energy: -181.279389 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -34.956 flat angles C4'-P-C4' energy: -38.783 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -53.773 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -598.575757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.575757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.670591 (E_RNA) where: Base-Base interactions energy: -411.947 where: short stacking energy: -189.008 Base-Backbone interact. energy: -0.092 local terms energy: -186.630786 where: bonds (distance) C4'-P energy: -36.082 bonds (distance) P-C4' energy: -34.122 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -31.697 tors. eta vs tors. theta energy: -49.728 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: 189 Temperature: 1.100000 Total energy: -588.980910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.980910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.115708 (E_RNA) where: Base-Base interactions energy: -416.855 where: short stacking energy: -181.608 Base-Backbone interact. energy: -0.494 local terms energy: -171.766773 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -38.924 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -52.001 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: 189 Temperature: 1.150000 Total energy: -518.616527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.616527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.745306 (E_RNA) where: Base-Base interactions energy: -367.658 where: short stacking energy: -154.561 Base-Backbone interact. energy: -0.748 local terms energy: -150.339868 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -43.993 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -448.443860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.443860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.713627 (E_RNA) where: Base-Base interactions energy: -305.550 where: short stacking energy: -128.782 Base-Backbone interact. energy: -0.617 local terms energy: -142.547012 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -36.163 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -28.733 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -375.451521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.451521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.189639 (E_RNA) where: Base-Base interactions energy: -245.280 where: short stacking energy: -110.606 Base-Backbone interact. energy: -0.119 local terms energy: -130.791298 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -27.178 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -344.072410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.072410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.225400 (E_RNA) where: Base-Base interactions energy: -211.037 where: short stacking energy: -93.905 Base-Backbone interact. energy: 0.015 local terms energy: -133.202829 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -15.392 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: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -316.578803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.578803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.626081 (E_RNA) where: Base-Base interactions energy: -199.708 where: short stacking energy: -79.174 Base-Backbone interact. energy: 1.485 local terms energy: -118.403520 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -12.894 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -634.467960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.467960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.585469 (E_RNA) where: Base-Base interactions energy: -441.255 where: short stacking energy: -198.847 Base-Backbone interact. energy: -1.102 local terms energy: -192.229259 where: bonds (distance) C4'-P energy: -34.024 bonds (distance) P-C4' energy: -37.374 flat angles C4'-P-C4' energy: -37.463 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -56.590 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -622.767418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.767418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.884087 (E_RNA) where: Base-Base interactions energy: -435.606 where: short stacking energy: -193.855 Base-Backbone interact. energy: -0.943 local terms energy: -186.334799 where: bonds (distance) C4'-P energy: -31.987 bonds (distance) P-C4' energy: -33.246 flat angles C4'-P-C4' energy: -36.957 flat angles P-C4'-P energy: -29.365 tors. eta vs tors. theta energy: -54.780 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: 190 Temperature: 1.000000 Total energy: -608.805823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.805823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.984386 (E_RNA) where: Base-Base interactions energy: -436.765 where: short stacking energy: -191.142 Base-Backbone interact. energy: -0.435 local terms energy: -171.783938 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -54.714 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -603.419655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.419655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.420997 (E_RNA) where: Base-Base interactions energy: -424.375 where: short stacking energy: -183.972 Base-Backbone interact. energy: -0.111 local terms energy: -178.934426 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -38.231 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -51.578 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -582.181220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.181220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.361326 (E_RNA) where: Base-Base interactions energy: -417.592 where: short stacking energy: -183.285 Base-Backbone interact. energy: -0.380 local terms energy: -164.388791 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -568.981000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.981000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.035169 (E_RNA) where: Base-Base interactions energy: -391.125 where: short stacking energy: -176.201 Base-Backbone interact. energy: -0.041 local terms energy: -177.869117 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -33.546 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -55.417 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -454.472380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.472380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.665394 (E_RNA) where: Base-Base interactions energy: -308.185 where: short stacking energy: -144.182 Base-Backbone interact. energy: 0.925 local terms energy: -147.405929 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -37.421 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -36.123 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: 7 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -362.478496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.478496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.592565 (E_RNA) where: Base-Base interactions energy: -227.038 where: short stacking energy: -114.041 Base-Backbone interact. energy: -0.398 local terms energy: -135.155848 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -28.587 tors. eta vs tors. theta energy: -26.093 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: 9, replica: 8 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -332.589864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.589864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.628231 (E_RNA) where: Base-Base interactions energy: -211.326 where: short stacking energy: -111.840 Base-Backbone interact. energy: 3.685 local terms energy: -124.987226 where: bonds (distance) C4'-P energy: -32.695 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -23.475 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -308.645236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.645236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.779892 (E_RNA) where: Base-Base interactions energy: -191.856 where: short stacking energy: -77.996 Base-Backbone interact. energy: -0.604 local terms energy: -116.320551 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -12.921 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: 10 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -625.652226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.652226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.671119 (E_RNA) where: Base-Base interactions energy: -432.161 where: short stacking energy: -191.033 Base-Backbone interact. energy: 1.170 local terms energy: -194.679661 where: bonds (distance) C4'-P energy: -33.655 bonds (distance) P-C4' energy: -37.051 flat angles C4'-P-C4' energy: -38.300 flat angles P-C4'-P energy: -31.317 tors. eta vs tors. theta energy: -54.357 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -624.520831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.520831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.648684 (E_RNA) where: Base-Base interactions energy: -436.629 where: short stacking energy: -189.259 Base-Backbone interact. energy: -0.346 local terms energy: -187.674256 where: bonds (distance) C4'-P energy: -36.570 bonds (distance) P-C4' energy: -33.480 flat angles C4'-P-C4' energy: -35.593 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -53.670 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -598.908656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.908656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.047806 (E_RNA) where: Base-Base interactions energy: -422.392 where: short stacking energy: -191.904 Base-Backbone interact. energy: -0.222 local terms energy: -176.434254 where: bonds (distance) C4'-P energy: -31.127 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -38.394 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -53.539 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -597.939963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.939963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.275451 (E_RNA) where: Base-Base interactions energy: -424.771 where: short stacking energy: -188.877 Base-Backbone interact. energy: -0.062 local terms energy: -173.443278 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -37.248 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -56.562 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -601.184694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.184694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.260846 (E_RNA) where: Base-Base interactions energy: -418.312 where: short stacking energy: -180.666 Base-Backbone interact. energy: -2.069 local terms energy: -180.880045 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -41.354 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -548.629524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.629524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.147839 (E_RNA) where: Base-Base interactions energy: -372.075 where: short stacking energy: -177.076 Base-Backbone interact. energy: -0.113 local terms energy: -176.960262 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -33.016 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -56.015 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -444.239022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.239022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.521948 (E_RNA) where: Base-Base interactions energy: -307.536 where: short stacking energy: -125.687 Base-Backbone interact. energy: -0.312 local terms energy: -136.673864 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -26.570 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -399.691095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.691095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.876737 (E_RNA) where: Base-Base interactions energy: -269.469 where: short stacking energy: -118.161 Base-Backbone interact. energy: -0.595 local terms energy: -129.813033 where: bonds (distance) C4'-P energy: -31.689 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -26.916 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -333.503714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.503714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.521337 (E_RNA) where: Base-Base interactions energy: -200.316 where: short stacking energy: -105.352 Base-Backbone interact. energy: 0.036 local terms energy: -133.240884 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -26.108 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -309.930268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.930268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.709161 (E_RNA) where: Base-Base interactions energy: -190.491 where: short stacking energy: -86.442 Base-Backbone interact. energy: 0.289 local terms energy: -121.507797 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -16.712 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -634.176948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.176948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.366775 (E_RNA) where: Base-Base interactions energy: -442.669 where: short stacking energy: -197.094 Base-Backbone interact. energy: -0.009 local terms energy: -191.688322 where: bonds (distance) C4'-P energy: -35.118 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -37.055 flat angles P-C4'-P energy: -30.201 tors. eta vs tors. theta energy: -58.041 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -619.392503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.392503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.444211 (E_RNA) where: Base-Base interactions energy: -430.090 where: short stacking energy: -184.445 Base-Backbone interact. energy: -0.001 local terms energy: -189.352666 where: bonds (distance) C4'-P energy: -37.258 bonds (distance) P-C4' energy: -31.575 flat angles C4'-P-C4' energy: -37.025 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -54.453 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: 3, replica: 9 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -609.462789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.462789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.638950 (E_RNA) where: Base-Base interactions energy: -428.504 where: short stacking energy: -187.846 Base-Backbone interact. energy: -0.187 local terms energy: -180.947996 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -38.573 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -56.380 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -606.413425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.413425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.519410 (E_RNA) where: Base-Base interactions energy: -419.965 where: short stacking energy: -184.219 Base-Backbone interact. energy: -0.208 local terms energy: -186.346574 where: bonds (distance) C4'-P energy: -32.704 bonds (distance) P-C4' energy: -35.244 flat angles C4'-P-C4' energy: -36.491 flat angles P-C4'-P energy: -28.712 tors. eta vs tors. theta energy: -53.196 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -609.251266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.251266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.344511 (E_RNA) where: Base-Base interactions energy: -420.371 where: short stacking energy: -185.647 Base-Backbone interact. energy: -0.009 local terms energy: -188.964665 where: bonds (distance) C4'-P energy: -34.618 bonds (distance) P-C4' energy: -36.632 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -55.275 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: 192 Temperature: 1.150000 Total energy: -537.651161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.651161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.401082 (E_RNA) where: Base-Base interactions energy: -384.352 where: short stacking energy: -172.585 Base-Backbone interact. energy: -0.383 local terms energy: -153.666151 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -47.939 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: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -432.935223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.935223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.167131 (E_RNA) where: Base-Base interactions energy: -287.309 where: short stacking energy: -135.210 Base-Backbone interact. energy: -0.363 local terms energy: -145.494463 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -34.006 flat angles C4'-P-C4' energy: -36.220 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -38.242 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: 192 Temperature: 1.250000 Total energy: -392.929329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.929329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.078566 (E_RNA) where: Base-Base interactions energy: -269.606 where: short stacking energy: -125.029 Base-Backbone interact. energy: -0.576 local terms energy: -122.896523 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -36.078 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -24.139 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: 192 Temperature: 1.300000 Total energy: -328.954747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.954747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.787277 (E_RNA) where: Base-Base interactions energy: -221.674 where: short stacking energy: -96.830 Base-Backbone interact. energy: -0.131 local terms energy: -107.982713 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -12.694 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -319.727372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.727372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.036483 (E_RNA) where: Base-Base interactions energy: -205.711 where: short stacking energy: -100.026 Base-Backbone interact. energy: -0.237 local terms energy: -114.088787 where: bonds (distance) C4'-P energy: -30.277 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -21.649 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: 1, replica: 10 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -627.372061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.372061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.488890 (E_RNA) where: Base-Base interactions energy: -436.942 where: short stacking energy: -196.400 Base-Backbone interact. energy: -0.032 local terms energy: -190.515003 where: bonds (distance) C4'-P energy: -30.158 bonds (distance) P-C4' energy: -35.623 flat angles C4'-P-C4' energy: -40.278 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -57.445 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -615.641427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.641427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.932765 (E_RNA) where: Base-Base interactions energy: -437.274 where: short stacking energy: -188.322 Base-Backbone interact. energy: -0.026 local terms energy: -178.633277 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -38.002 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -56.292 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: 3, replica: 9 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -609.932825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.932825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.978030 (E_RNA) where: Base-Base interactions energy: -431.012 where: short stacking energy: -180.236 Base-Backbone interact. energy: -0.279 local terms energy: -178.686206 where: bonds (distance) C4'-P energy: -31.935 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -36.400 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -53.221 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: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -600.598858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.598858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.673255 (E_RNA) where: Base-Base interactions energy: -420.539 where: short stacking energy: -184.949 Base-Backbone interact. energy: -0.107 local terms energy: -180.026925 where: bonds (distance) C4'-P energy: -32.277 bonds (distance) P-C4' energy: -33.147 flat angles C4'-P-C4' energy: -37.496 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -51.483 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -589.313980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.313980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.479059 (E_RNA) where: Base-Base interactions energy: -413.865 where: short stacking energy: -175.738 Base-Backbone interact. energy: -0.644 local terms energy: -174.969934 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -35.753 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -54.123 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: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -511.654609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.654609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.993618 (E_RNA) where: Base-Base interactions energy: -345.267 where: short stacking energy: -168.934 Base-Backbone interact. energy: -0.028 local terms energy: -166.699004 where: bonds (distance) C4'-P energy: -32.079 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -44.330 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -443.398005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.398005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.759241 (E_RNA) where: Base-Base interactions energy: -310.824 where: short stacking energy: -151.075 Base-Backbone interact. energy: -0.690 local terms energy: -132.245448 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -37.725 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -400.481510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.481510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.008792 (E_RNA) where: Base-Base interactions energy: -266.540 where: short stacking energy: -133.421 Base-Backbone interact. energy: -0.614 local terms energy: -133.855085 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -28.525 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: 9, replica: 5 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -312.628412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.628412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.883175 (E_RNA) where: Base-Base interactions energy: -188.209 where: short stacking energy: -91.991 Base-Backbone interact. energy: 3.434 local terms energy: -128.108653 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -20.961 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -294.699063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.699063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.054388 (E_RNA) where: Base-Base interactions energy: -172.458 where: short stacking energy: -93.058 Base-Backbone interact. energy: -0.767 local terms energy: -121.829155 where: bonds (distance) C4'-P energy: -28.932 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -14.855 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -631.106350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.106350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.146524 (E_RNA) where: Base-Base interactions energy: -440.333 where: short stacking energy: -193.424 Base-Backbone interact. energy: -0.051 local terms energy: -190.762601 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -38.301 flat angles C4'-P-C4' energy: -36.262 flat angles P-C4'-P energy: -31.002 tors. eta vs tors. theta energy: -56.021 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: 194 Temperature: 0.950000 Total energy: -625.534255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.534255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.560684 (E_RNA) where: Base-Base interactions energy: -445.108 where: short stacking energy: -200.100 Base-Backbone interact. energy: -0.003 local terms energy: -180.449475 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -36.765 flat angles P-C4'-P energy: -29.705 tors. eta vs tors. theta energy: -53.451 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -608.181387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.181387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.208564 (E_RNA) where: Base-Base interactions energy: -429.076 where: short stacking energy: -185.980 Base-Backbone interact. energy: -0.444 local terms energy: -178.688784 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -36.249 flat angles C4'-P-C4' energy: -38.197 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -54.399 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: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -597.327358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.327358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.464438 (E_RNA) where: Base-Base interactions energy: -408.891 where: short stacking energy: -178.196 Base-Backbone interact. energy: -0.267 local terms energy: -188.306211 where: bonds (distance) C4'-P energy: -35.833 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -41.004 flat angles P-C4'-P energy: -29.202 tors. eta vs tors. theta energy: -51.806 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: 194 Temperature: 1.100000 Total energy: -591.561831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.561831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.770682 (E_RNA) where: Base-Base interactions energy: -416.868 where: short stacking energy: -185.189 Base-Backbone interact. energy: -0.704 local terms energy: -174.199099 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -33.438 flat angles C4'-P-C4' energy: -36.074 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -52.897 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: 194 Temperature: 1.150000 Total energy: -497.454106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.454106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.500472 (E_RNA) where: Base-Base interactions energy: -338.162 where: short stacking energy: -149.652 Base-Backbone interact. energy: -1.285 local terms energy: -158.053610 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -44.284 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -516.420261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.420261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.455746 (E_RNA) where: Base-Base interactions energy: -360.131 where: short stacking energy: -166.346 Base-Backbone interact. energy: -0.076 local terms energy: -156.249516 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -34.679 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -43.779 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -431.216492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.216492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.555149 (E_RNA) where: Base-Base interactions energy: -283.873 where: short stacking energy: -136.256 Base-Backbone interact. energy: -1.002 local terms energy: -146.680348 where: bonds (distance) C4'-P energy: -35.563 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -20.560 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -36.078 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -323.301827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.301827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.843506 (E_RNA) where: Base-Base interactions energy: -192.541 where: short stacking energy: -99.024 Base-Backbone interact. energy: -0.605 local terms energy: -130.697527 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -35.829 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -7.700 tors. eta vs tors. theta energy: -26.612 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: 5 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -319.041271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.041271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.286450 (E_RNA) where: Base-Base interactions energy: -192.381 where: short stacking energy: -102.654 Base-Backbone interact. energy: 0.985 local terms energy: -127.890593 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -34.622 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -26.735 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -630.796087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.796087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.796087 (E_RNA) where: Base-Base interactions energy: -442.866 where: short stacking energy: -201.365 Base-Backbone interact. energy: -0.891 local terms energy: -187.039448 where: bonds (distance) C4'-P energy: -32.386 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -37.281 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -57.512 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -622.925232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.925232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.003791 (E_RNA) where: Base-Base interactions energy: -433.276 where: short stacking energy: -196.933 Base-Backbone interact. energy: -0.321 local terms energy: -189.406498 where: bonds (distance) C4'-P energy: -34.454 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -39.669 flat angles P-C4'-P energy: -31.759 tors. eta vs tors. theta energy: -53.707 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: 195 Temperature: 1.000000 Total energy: -620.085856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.085856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.102035 (E_RNA) where: Base-Base interactions energy: -436.228 where: short stacking energy: -190.830 Base-Backbone interact. energy: -0.794 local terms energy: -183.079657 where: bonds (distance) C4'-P energy: -31.205 bonds (distance) P-C4' energy: -35.730 flat angles C4'-P-C4' energy: -38.731 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -53.276 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -611.766185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.766185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.114254 (E_RNA) where: Base-Base interactions energy: -433.770 where: short stacking energy: -189.455 Base-Backbone interact. energy: -0.863 local terms energy: -177.480966 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -36.116 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -29.169 tors. eta vs tors. theta energy: -56.017 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: 9 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -587.787406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.787406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.251295 (E_RNA) where: Base-Base interactions energy: -424.493 where: short stacking energy: -186.499 Base-Backbone interact. energy: -0.004 local terms energy: -163.754621 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -36.464 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -497.210133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.210133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.213916 (E_RNA) where: Base-Base interactions energy: -348.164 where: short stacking energy: -150.197 Base-Backbone interact. energy: -0.270 local terms energy: -148.780295 where: bonds (distance) C4'-P energy: -33.681 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -40.350 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: 195 Temperature: 1.200000 Total energy: -485.318378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.318378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.577596 (E_RNA) where: Base-Base interactions energy: -325.735 where: short stacking energy: -137.484 Base-Backbone interact. energy: -1.369 local terms energy: -158.473727 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -38.257 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -39.525 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -362.226671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.226671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.638828 (E_RNA) where: Base-Base interactions energy: -210.984 where: short stacking energy: -110.789 Base-Backbone interact. energy: 0.858 local terms energy: -152.512914 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -32.754 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -31.262 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: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -391.802890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.802890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.388730 (E_RNA) where: Base-Base interactions energy: -256.574 where: short stacking energy: -111.339 Base-Backbone interact. energy: 0.430 local terms energy: -136.244735 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -30.017 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: 195 Temperature: 1.350000 Total energy: -318.751679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.751679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.782510 (E_RNA) where: Base-Base interactions energy: -197.588 where: short stacking energy: -98.732 Base-Backbone interact. energy: -0.235 local terms energy: -120.959407 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -15.011 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: 10 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -639.584181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.584181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.687525 (E_RNA) where: Base-Base interactions energy: -446.410 where: short stacking energy: -202.084 Base-Backbone interact. energy: -0.290 local terms energy: -192.987417 where: bonds (distance) C4'-P energy: -32.749 bonds (distance) P-C4' energy: -38.070 flat angles C4'-P-C4' energy: -40.677 flat angles P-C4'-P energy: -28.910 tors. eta vs tors. theta energy: -52.582 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -620.594905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.594905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.654382 (E_RNA) where: Base-Base interactions energy: -446.810 where: short stacking energy: -195.489 Base-Backbone interact. energy: -0.007 local terms energy: -173.836756 where: bonds (distance) C4'-P energy: -32.780 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -53.986 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -613.097477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.097477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.138403 (E_RNA) where: Base-Base interactions energy: -432.254 where: short stacking energy: -196.566 Base-Backbone interact. energy: -0.291 local terms energy: -180.593398 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -32.898 flat angles C4'-P-C4' energy: -40.160 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -54.065 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: 6 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -600.836382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.836382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.916845 (E_RNA) where: Base-Base interactions energy: -430.373 where: short stacking energy: -189.353 Base-Backbone interact. energy: -0.105 local terms energy: -170.439399 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -36.345 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -54.383 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: 9 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -596.185033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.185033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.310731 (E_RNA) where: Base-Base interactions energy: -419.762 where: short stacking energy: -189.109 Base-Backbone interact. energy: -0.327 local terms energy: -176.221981 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -33.319 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -51.669 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -545.304592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.304592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.404386 (E_RNA) where: Base-Base interactions energy: -375.288 where: short stacking energy: -174.430 Base-Backbone interact. energy: -0.161 local terms energy: -169.954861 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -36.105 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -51.366 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -513.308120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.308120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.854160 (E_RNA) where: Base-Base interactions energy: -360.350 where: short stacking energy: -147.096 Base-Backbone interact. energy: -0.329 local terms energy: -153.175683 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -34.235 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -40.405 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -373.782508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.782508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.063153 (E_RNA) where: Base-Base interactions energy: -235.707 where: short stacking energy: -120.667 Base-Backbone interact. energy: 0.522 local terms energy: -138.877853 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -33.408 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -29.371 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: 196 Temperature: 1.300000 Total energy: -384.649195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.649195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.250644 (E_RNA) where: Base-Base interactions energy: -248.958 where: short stacking energy: -120.268 Base-Backbone interact. energy: -1.333 local terms energy: -134.959601 where: bonds (distance) C4'-P energy: -35.797 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -25.221 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -296.949720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.949720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.460728 (E_RNA) where: Base-Base interactions energy: -179.834 where: short stacking energy: -83.772 Base-Backbone interact. energy: -0.812 local terms energy: -116.814826 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -18.287 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -637.935382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.935382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.048316 (E_RNA) where: Base-Base interactions energy: -441.880 where: short stacking energy: -197.805 Base-Backbone interact. energy: -0.779 local terms energy: -195.389573 where: bonds (distance) C4'-P energy: -36.938 bonds (distance) P-C4' energy: -35.413 flat angles C4'-P-C4' energy: -38.423 flat angles P-C4'-P energy: -30.297 tors. eta vs tors. theta energy: -54.319 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -613.929913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.929913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.005903 (E_RNA) where: Base-Base interactions energy: -437.528 where: short stacking energy: -191.852 Base-Backbone interact. energy: -0.011 local terms energy: -176.466926 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -31.342 flat angles C4'-P-C4' energy: -37.616 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -54.320 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: 197 Temperature: 1.000000 Total energy: -600.410525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.410525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.428991 (E_RNA) where: Base-Base interactions energy: -426.531 where: short stacking energy: -182.506 Base-Backbone interact. energy: 0.109 local terms energy: -174.006816 where: bonds (distance) C4'-P energy: -36.756 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -35.727 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -48.690 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: 9 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -601.514535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.514535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.197163 (E_RNA) where: Base-Base interactions energy: -427.064 where: short stacking energy: -194.632 Base-Backbone interact. energy: -0.396 local terms energy: -174.736528 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -34.372 flat angles C4'-P-C4' energy: -38.917 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -51.908 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -603.878624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.878624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.889121 (E_RNA) where: Base-Base interactions energy: -426.290 where: short stacking energy: -192.934 Base-Backbone interact. energy: -0.014 local terms energy: -177.585263 where: bonds (distance) C4'-P energy: -32.799 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -36.097 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -53.402 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -535.923954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.923954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.178624 (E_RNA) where: Base-Base interactions energy: -377.488 where: short stacking energy: -156.825 Base-Backbone interact. energy: -0.407 local terms energy: -158.283743 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -550.720563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.720563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.959446 (E_RNA) where: Base-Base interactions energy: -389.110 where: short stacking energy: -173.492 Base-Backbone interact. energy: -0.023 local terms energy: -161.826612 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -52.704 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: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -379.622717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.622717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.448402 (E_RNA) where: Base-Base interactions energy: -259.720 where: short stacking energy: -114.202 Base-Backbone interact. energy: 0.012 local terms energy: -120.740407 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -13.369 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -328.009018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.009018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.710767 (E_RNA) where: Base-Base interactions energy: -200.305 where: short stacking energy: -106.372 Base-Backbone interact. energy: 0.800 local terms energy: -129.205891 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -20.490 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: 10, replica: 5 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -324.042976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.042976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.240941 (E_RNA) where: Base-Base interactions energy: -198.775 where: short stacking energy: -98.552 Base-Backbone interact. energy: 0.179 local terms energy: -125.644398 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -20.111 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: 10 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -625.584984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.584984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.787354 (E_RNA) where: Base-Base interactions energy: -434.469 where: short stacking energy: -194.235 Base-Backbone interact. energy: -0.728 local terms energy: -190.590835 where: bonds (distance) C4'-P energy: -32.952 bonds (distance) P-C4' energy: -34.697 flat angles C4'-P-C4' energy: -40.959 flat angles P-C4'-P energy: -27.497 tors. eta vs tors. theta energy: -54.486 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -605.936546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.936546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.936546 (E_RNA) where: Base-Base interactions energy: -427.302 where: short stacking energy: -185.834 Base-Backbone interact. energy: -0.509 local terms energy: -178.125202 where: bonds (distance) C4'-P energy: -32.180 bonds (distance) P-C4' energy: -33.341 flat angles C4'-P-C4' energy: -37.787 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -607.998309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.998309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.058691 (E_RNA) where: Base-Base interactions energy: -428.096 where: short stacking energy: -192.956 Base-Backbone interact. energy: -0.439 local terms energy: -179.523463 where: bonds (distance) C4'-P energy: -31.283 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -36.719 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -55.257 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -606.613914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.613914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.796394 (E_RNA) where: Base-Base interactions energy: -442.006 where: short stacking energy: -198.855 Base-Backbone interact. energy: -0.323 local terms energy: -164.467713 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -56.973 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: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -584.048458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.048458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.212457 (E_RNA) where: Base-Base interactions energy: -416.192 where: short stacking energy: -177.065 Base-Backbone interact. energy: -0.068 local terms energy: -167.952306 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -38.079 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -50.420 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: 198 Temperature: 1.150000 Total energy: -524.418726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.418726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.750199 (E_RNA) where: Base-Base interactions energy: -367.623 where: short stacking energy: -161.597 Base-Backbone interact. energy: -0.374 local terms energy: -156.753814 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -32.737 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -46.487 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: 7, replica: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -540.798048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.798048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.113698 (E_RNA) where: Base-Base interactions energy: -374.716 where: short stacking energy: -175.880 Base-Backbone interact. energy: -0.027 local terms energy: -166.371307 where: bonds (distance) C4'-P energy: -31.346 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -38.433 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -55.217 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -414.256051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.256051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.366228 (E_RNA) where: Base-Base interactions energy: -264.192 where: short stacking energy: -113.671 Base-Backbone interact. energy: -1.195 local terms energy: -148.979880 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -37.147 flat angles C4'-P-C4' energy: -36.605 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -24.191 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: 5 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -338.469145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.469145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.603451 (E_RNA) where: Base-Base interactions energy: -213.987 where: short stacking energy: -107.336 Base-Backbone interact. energy: -0.375 local terms energy: -124.241907 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -35.422 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -23.981 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -312.982227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.982227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.475617 (E_RNA) where: Base-Base interactions energy: -195.281 where: short stacking energy: -95.640 Base-Backbone interact. energy: -0.119 local terms energy: -118.075739 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -20.121 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -22.644 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: 1, replica: 10 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -630.001654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.001654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.136150 (E_RNA) where: Base-Base interactions energy: -449.217 where: short stacking energy: -198.555 Base-Backbone interact. energy: -1.004 local terms energy: -179.914640 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -33.473 flat angles C4'-P-C4' energy: -39.863 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -55.239 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -612.198698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.198698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.466756 (E_RNA) where: Base-Base interactions energy: -426.486 where: short stacking energy: -183.579 Base-Backbone interact. energy: 0.264 local terms energy: -186.244644 where: bonds (distance) C4'-P energy: -34.990 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -37.949 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -54.106 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -605.633012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.633012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.702494 (E_RNA) where: Base-Base interactions energy: -425.151 where: short stacking energy: -187.564 Base-Backbone interact. energy: -1.499 local terms energy: -179.052103 where: bonds (distance) C4'-P energy: -32.806 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -36.266 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -53.718 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -596.094934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.094934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.264089 (E_RNA) where: Base-Base interactions energy: -426.002 where: short stacking energy: -183.198 Base-Backbone interact. energy: -0.099 local terms energy: -170.163300 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -55.808 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -580.142604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.142604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.412450 (E_RNA) where: Base-Base interactions energy: -404.285 where: short stacking energy: -182.182 Base-Backbone interact. energy: -0.256 local terms energy: -175.870845 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -36.258 flat angles C4'-P-C4' energy: -36.479 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -53.035 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -533.376000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.376000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.913502 (E_RNA) where: Base-Base interactions energy: -380.671 where: short stacking energy: -168.359 Base-Backbone interact. energy: 0.555 local terms energy: -153.798144 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -34.987 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -47.344 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -503.120603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.120603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.519697 (E_RNA) where: Base-Base interactions energy: -356.230 where: short stacking energy: -144.712 Base-Backbone interact. energy: -0.265 local terms energy: -147.024770 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -34.350 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -42.329 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: 8 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -394.775118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.775118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.046527 (E_RNA) where: Base-Base interactions energy: -258.810 where: short stacking energy: -124.526 Base-Backbone interact. energy: -1.607 local terms energy: -134.629035 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -27.363 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -330.281881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.281881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.795234 (E_RNA) where: Base-Base interactions energy: -209.613 where: short stacking energy: -105.207 Base-Backbone interact. energy: -0.275 local terms energy: -120.907055 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -16.265 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: 10, replica: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -322.667783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.667783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.981157 (E_RNA) where: Base-Base interactions energy: -208.818 where: short stacking energy: -103.003 Base-Backbone interact. energy: -1.660 local terms energy: -112.503630 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -21.574 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: 1, replica: 10 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -632.817882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.817882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.890664 (E_RNA) where: Base-Base interactions energy: -448.055 where: short stacking energy: -195.928 Base-Backbone interact. energy: -0.200 local terms energy: -184.635130 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -36.430 flat angles C4'-P-C4' energy: -41.791 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -52.435 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: 4 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -614.896586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.896586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.905738 (E_RNA) where: Base-Base interactions energy: -436.333 where: short stacking energy: -191.995 Base-Backbone interact. energy: 0.282 local terms energy: -178.853852 where: bonds (distance) C4'-P energy: -34.815 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -38.579 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -56.361 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: 200 Temperature: 1.000000 Total energy: -611.712021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.712021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.755687 (E_RNA) where: Base-Base interactions energy: -423.731 where: short stacking energy: -179.492 Base-Backbone interact. energy: -0.449 local terms energy: -187.575753 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -38.267 flat angles C4'-P-C4' energy: -38.994 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -52.660 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: 9 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -604.861987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.861987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.927035 (E_RNA) where: Base-Base interactions energy: -432.232 where: short stacking energy: -191.873 Base-Backbone interact. energy: -0.490 local terms energy: -172.204695 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -34.852 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -29.497 tors. eta vs tors. theta energy: -51.452 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -547.694896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.694896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.922585 (E_RNA) where: Base-Base interactions energy: -380.335 where: short stacking energy: -171.232 Base-Backbone interact. energy: -1.090 local terms energy: -166.497221 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -33.086 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -53.638 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: 6 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -581.106242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.106242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.106242 (E_RNA) where: Base-Base interactions energy: -419.036 where: short stacking energy: -187.334 Base-Backbone interact. energy: -0.016 local terms energy: -162.054398 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: -0.000 (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: 200 Temperature: 1.200000 Total energy: -465.614866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.614866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.662545 (E_RNA) where: Base-Base interactions energy: -337.131 where: short stacking energy: -150.999 Base-Backbone interact. energy: -0.883 local terms energy: -127.648671 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -35.514 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -399.817666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.817666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.275654 (E_RNA) where: Base-Base interactions energy: -275.569 where: short stacking energy: -117.051 Base-Backbone interact. energy: -1.435 local terms energy: -123.271383 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -24.696 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -385.335878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.335878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.426584 (E_RNA) where: Base-Base interactions energy: -246.014 where: short stacking energy: -118.849 Base-Backbone interact. energy: -0.571 local terms energy: -138.842021 where: bonds (distance) C4'-P energy: -31.498 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -27.207 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: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -310.119577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.119577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.395630 (E_RNA) where: Base-Base interactions energy: -190.708 where: short stacking energy: -108.314 Base-Backbone interact. energy: -0.561 local terms energy: -119.127082 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -17.266 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: 1, replica: 10 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -636.233758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.233758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.358422 (E_RNA) where: Base-Base interactions energy: -457.852 where: short stacking energy: -198.233 Base-Backbone interact. energy: -0.295 local terms energy: -178.211165 where: bonds (distance) C4'-P energy: -29.831 bonds (distance) P-C4' energy: -38.198 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -55.666 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: 201 Temperature: 0.950000 Total energy: -619.878565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.878565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.053586 (E_RNA) where: Base-Base interactions energy: -435.521 where: short stacking energy: -192.383 Base-Backbone interact. energy: -0.699 local terms energy: -183.833520 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -38.729 flat angles C4'-P-C4' energy: -36.789 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -56.323 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -614.612722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.612722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.748102 (E_RNA) where: Base-Base interactions energy: -444.470 where: short stacking energy: -191.611 Base-Backbone interact. energy: -0.691 local terms energy: -169.587930 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -36.169 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -54.314 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: 9 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -606.395225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.395225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.443492 (E_RNA) where: Base-Base interactions energy: -428.647 where: short stacking energy: -180.838 Base-Backbone interact. energy: -1.449 local terms energy: -176.347901 where: bonds (distance) C4'-P energy: -33.801 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -37.377 flat angles P-C4'-P energy: -28.864 tors. eta vs tors. theta energy: -52.818 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: 3 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -552.578174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.578174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.034133 (E_RNA) where: Base-Base interactions energy: -382.218 where: short stacking energy: -177.672 Base-Backbone interact. energy: -1.601 local terms energy: -169.214973 where: bonds (distance) C4'-P energy: -30.518 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -51.055 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: 6, replica: 6 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -576.442489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.442489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.781392 (E_RNA) where: Base-Base interactions energy: -407.141 where: short stacking energy: -173.659 Base-Backbone interact. energy: -0.063 local terms energy: -169.578277 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -37.292 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -48.715 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: 201 Temperature: 1.200000 Total energy: -475.553321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.553321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.870329 (E_RNA) where: Base-Base interactions energy: -325.713 where: short stacking energy: -153.150 Base-Backbone interact. energy: -0.572 local terms energy: -149.585281 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -40.302 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -371.854038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.854038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.863507 (E_RNA) where: Base-Base interactions energy: -240.674 where: short stacking energy: -111.621 Base-Backbone interact. energy: 1.104 local terms energy: -132.294469 where: bonds (distance) C4'-P energy: -32.132 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -23.056 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -386.011221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.011221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.455653 (E_RNA) where: Base-Base interactions energy: -255.259 where: short stacking energy: -117.617 Base-Backbone interact. energy: -1.350 local terms energy: -129.846169 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -24.723 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -328.956040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.956040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.052995 (E_RNA) where: Base-Base interactions energy: -229.947 where: short stacking energy: -111.656 Base-Backbone interact. energy: 4.045 local terms energy: -103.151105 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -24.856 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: 10 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -634.530575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.530575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.546523 (E_RNA) where: Base-Base interactions energy: -451.668 where: short stacking energy: -198.884 Base-Backbone interact. energy: 0.287 local terms energy: -183.166324 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -37.036 flat angles C4'-P-C4' energy: -40.765 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -53.914 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: 202 Temperature: 0.950000 Total energy: -615.195229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.195229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.506347 (E_RNA) where: Base-Base interactions energy: -425.943 where: short stacking energy: -188.786 Base-Backbone interact. energy: -0.052 local terms energy: -189.512099 where: bonds (distance) C4'-P energy: -32.792 bonds (distance) P-C4' energy: -35.096 flat angles C4'-P-C4' energy: -37.892 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -55.866 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: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -617.461347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.461347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.511656 (E_RNA) where: Base-Base interactions energy: -438.077 where: short stacking energy: -189.097 Base-Backbone interact. energy: 0.745 local terms energy: -180.180009 where: bonds (distance) C4'-P energy: -32.747 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -36.444 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -56.501 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: 4 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -600.368121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.368121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.506529 (E_RNA) where: Base-Base interactions energy: -413.864 where: short stacking energy: -187.327 Base-Backbone interact. energy: -0.416 local terms energy: -186.226677 where: bonds (distance) C4'-P energy: -35.388 bonds (distance) P-C4' energy: -32.910 flat angles C4'-P-C4' energy: -40.477 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -54.606 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -584.772582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.772582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.867229 (E_RNA) where: Base-Base interactions energy: -403.430 where: short stacking energy: -183.174 Base-Backbone interact. energy: -0.719 local terms energy: -180.718238 where: bonds (distance) C4'-P energy: -34.178 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -37.430 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -56.484 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -535.681189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.681189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.917836 (E_RNA) where: Base-Base interactions energy: -363.913 where: short stacking energy: -165.859 Base-Backbone interact. energy: -0.011 local terms energy: -171.993414 where: bonds (distance) C4'-P energy: -29.938 bonds (distance) P-C4' energy: -34.509 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -409.913309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.913309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.113008 (E_RNA) where: Base-Base interactions energy: -262.661 where: short stacking energy: -126.655 Base-Backbone interact. energy: -0.454 local terms energy: -146.998182 where: bonds (distance) C4'-P energy: -30.252 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -29.621 tors. eta vs tors. theta energy: -31.920 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -469.365281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.365281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.817650 (E_RNA) where: Base-Base interactions energy: -324.376 where: short stacking energy: -137.914 Base-Backbone interact. energy: 0.559 local terms energy: -146.000360 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -39.532 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: 9, replica: 7 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -341.790420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.790420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.192207 (E_RNA) where: Base-Base interactions energy: -219.881 where: short stacking energy: -114.421 Base-Backbone interact. energy: -0.417 local terms energy: -121.894721 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -21.107 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: 10, replica: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -359.840538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.840538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.540806 (E_RNA) where: Base-Base interactions energy: -239.028 where: short stacking energy: -107.333 Base-Backbone interact. energy: -1.398 local terms energy: -126.114945 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -26.353 Dist. restrs. and SS energy: 6.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -636.714288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.714288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.739353 (E_RNA) where: Base-Base interactions energy: -441.665 where: short stacking energy: -196.715 Base-Backbone interact. energy: -0.372 local terms energy: -194.702452 where: bonds (distance) C4'-P energy: -33.991 bonds (distance) P-C4' energy: -34.275 flat angles C4'-P-C4' energy: -40.828 flat angles P-C4'-P energy: -32.025 tors. eta vs tors. theta energy: -53.584 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -621.786108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.786108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.852187 (E_RNA) where: Base-Base interactions energy: -444.006 where: short stacking energy: -202.232 Base-Backbone interact. energy: -0.607 local terms energy: -177.238887 where: bonds (distance) C4'-P energy: -31.396 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -37.015 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -53.502 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: 203 Temperature: 1.000000 Total energy: -603.175412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.175412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.241210 (E_RNA) where: Base-Base interactions energy: -425.902 where: short stacking energy: -195.238 Base-Backbone interact. energy: -1.294 local terms energy: -176.045293 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -38.316 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -54.251 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: 203 Temperature: 1.050000 Total energy: -600.415609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.415609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.453647 (E_RNA) where: Base-Base interactions energy: -429.568 where: short stacking energy: -180.732 Base-Backbone interact. energy: -1.193 local terms energy: -169.693524 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -39.607 flat angles P-C4'-P energy: -30.984 tors. eta vs tors. theta energy: -49.711 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: 4 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -581.398809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.398809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.558965 (E_RNA) where: Base-Base interactions energy: -406.474 where: short stacking energy: -180.082 Base-Backbone interact. energy: -0.399 local terms energy: -174.686077 where: bonds (distance) C4'-P energy: -32.164 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -37.044 flat angles P-C4'-P energy: -28.803 tors. eta vs tors. theta energy: -49.019 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: 3 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -519.176993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.176993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.489029 (E_RNA) where: Base-Base interactions energy: -363.071 where: short stacking energy: -145.792 Base-Backbone interact. energy: -0.633 local terms energy: -155.785337 where: bonds (distance) C4'-P energy: -30.794 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -48.394 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: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -409.421108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.421108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.502546 (E_RNA) where: Base-Base interactions energy: -277.660 where: short stacking energy: -130.981 Base-Backbone interact. energy: -0.777 local terms energy: -131.065361 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -28.912 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -455.940081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.940081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.961266 (E_RNA) where: Base-Base interactions energy: -311.723 where: short stacking energy: -131.041 Base-Backbone interact. energy: -0.557 local terms energy: -143.681571 where: bonds (distance) C4'-P energy: -31.134 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -36.328 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -407.750583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.750583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.029784 (E_RNA) where: Base-Base interactions energy: -275.002 where: short stacking energy: -125.585 Base-Backbone interact. energy: -0.154 local terms energy: -132.873487 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -34.157 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: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -336.922710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.922710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.928728 (E_RNA) where: Base-Base interactions energy: -226.758 where: short stacking energy: -86.011 Base-Backbone interact. energy: -0.969 local terms energy: -109.201871 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -16.758 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -629.231132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.231132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.375223 (E_RNA) where: Base-Base interactions energy: -444.628 where: short stacking energy: -187.784 Base-Backbone interact. energy: -0.673 local terms energy: -184.073898 where: bonds (distance) C4'-P energy: -32.353 bonds (distance) P-C4' energy: -34.849 flat angles C4'-P-C4' energy: -36.849 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -52.382 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -607.243087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.243087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.321212 (E_RNA) where: Base-Base interactions energy: -426.377 where: short stacking energy: -182.963 Base-Backbone interact. energy: -0.528 local terms energy: -180.415673 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -33.865 flat angles C4'-P-C4' energy: -38.168 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -51.969 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -604.834027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.834027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.916414 (E_RNA) where: Base-Base interactions energy: -425.670 where: short stacking energy: -192.789 Base-Backbone interact. energy: -0.928 local terms energy: -178.318585 where: bonds (distance) C4'-P energy: -35.013 bonds (distance) P-C4' energy: -33.002 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -51.517 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: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -590.050620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.050620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.163630 (E_RNA) where: Base-Base interactions energy: -406.446 where: short stacking energy: -190.603 Base-Backbone interact. energy: -0.960 local terms energy: -182.757798 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -36.004 flat angles C4'-P-C4' energy: -36.737 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -57.407 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: 204 Temperature: 1.100000 Total energy: -601.524903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.524903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.812599 (E_RNA) where: Base-Base interactions energy: -427.102 where: short stacking energy: -193.635 Base-Backbone interact. energy: -0.724 local terms energy: -173.986322 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -34.377 flat angles C4'-P-C4' energy: -38.276 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -53.811 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -544.686702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.686702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.907118 (E_RNA) where: Base-Base interactions energy: -372.712 where: short stacking energy: -168.277 Base-Backbone interact. energy: -1.013 local terms energy: -171.181825 where: bonds (distance) C4'-P energy: -33.464 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -507.722179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.722179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.737183 (E_RNA) where: Base-Base interactions energy: -357.772 where: short stacking energy: -175.655 Base-Backbone interact. energy: -0.107 local terms energy: -149.858735 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -46.531 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: 5 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -387.809355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.809355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.203407 (E_RNA) where: Base-Base interactions energy: -253.871 where: short stacking energy: -120.859 Base-Backbone interact. energy: -0.134 local terms energy: -134.198452 where: bonds (distance) C4'-P energy: -39.528 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -27.801 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -350.587973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.587973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.660938 (E_RNA) where: Base-Base interactions energy: -225.614 where: short stacking energy: -111.538 Base-Backbone interact. energy: 1.212 local terms energy: -126.258620 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -33.802 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -18.207 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -304.280459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.280459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.576106 (E_RNA) where: Base-Base interactions energy: -186.210 where: short stacking energy: -89.442 Base-Backbone interact. energy: -0.679 local terms energy: -117.687586 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -13.768 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: 10 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -624.994340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.994340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.020250 (E_RNA) where: Base-Base interactions energy: -431.844 where: short stacking energy: -194.068 Base-Backbone interact. energy: -0.685 local terms energy: -192.491674 where: bonds (distance) C4'-P energy: -31.188 bonds (distance) P-C4' energy: -36.727 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -31.011 tors. eta vs tors. theta energy: -58.929 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -605.279631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.279631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.346934 (E_RNA) where: Base-Base interactions energy: -433.501 where: short stacking energy: -197.087 Base-Backbone interact. energy: -0.618 local terms energy: -171.227498 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -35.235 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -50.648 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: 205 Temperature: 1.000000 Total energy: -607.762496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.762496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.821847 (E_RNA) where: Base-Base interactions energy: -425.309 where: short stacking energy: -188.991 Base-Backbone interact. energy: -0.004 local terms energy: -182.509431 where: bonds (distance) C4'-P energy: -32.978 bonds (distance) P-C4' energy: -35.264 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -55.224 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: 205 Temperature: 1.050000 Total energy: -595.719365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.719365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.922390 (E_RNA) where: Base-Base interactions energy: -421.918 where: short stacking energy: -192.856 Base-Backbone interact. energy: -0.128 local terms energy: -173.876871 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -36.228 flat angles P-C4'-P energy: -28.831 tors. eta vs tors. theta energy: -55.496 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -606.249668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.249668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.287627 (E_RNA) where: Base-Base interactions energy: -429.207 where: short stacking energy: -185.103 Base-Backbone interact. energy: -0.005 local terms energy: -177.075818 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -40.231 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -51.219 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: 205 Temperature: 1.150000 Total energy: -507.768047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.768047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.018648 (E_RNA) where: Base-Base interactions energy: -353.374 where: short stacking energy: -160.789 Base-Backbone interact. energy: -0.361 local terms energy: -154.283812 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -45.945 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -518.265223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.265223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.609666 (E_RNA) where: Base-Base interactions energy: -370.391 where: short stacking energy: -170.611 Base-Backbone interact. energy: -0.168 local terms energy: -148.050145 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -426.754616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.754616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.858252 (E_RNA) where: Base-Base interactions energy: -293.696 where: short stacking energy: -128.387 Base-Backbone interact. energy: -0.576 local terms energy: -132.587024 where: bonds (distance) C4'-P energy: -31.188 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -27.991 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -371.552622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.552622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.616335 (E_RNA) where: Base-Base interactions energy: -255.634 where: short stacking energy: -141.319 Base-Backbone interact. energy: -0.126 local terms energy: -115.856459 where: bonds (distance) C4'-P energy: -13.240 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -33.672 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: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -323.040074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.040074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.633241 (E_RNA) where: Base-Base interactions energy: -217.291 where: short stacking energy: -103.006 Base-Backbone interact. energy: 1.352 local terms energy: -107.694257 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -15.125 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -18.635 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -642.592633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.592633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.592633 (E_RNA) where: Base-Base interactions energy: -444.780 where: short stacking energy: -190.211 Base-Backbone interact. energy: -0.608 local terms energy: -197.204222 where: bonds (distance) C4'-P energy: -34.526 bonds (distance) P-C4' energy: -35.147 flat angles C4'-P-C4' energy: -40.758 flat angles P-C4'-P energy: -31.106 tors. eta vs tors. theta energy: -55.668 Dist. restrs. and SS energy: -0.000 (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: 206 Temperature: 0.950000 Total energy: -602.373521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.373521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.410161 (E_RNA) where: Base-Base interactions energy: -414.301 where: short stacking energy: -169.671 Base-Backbone interact. energy: -0.433 local terms energy: -187.675754 where: bonds (distance) C4'-P energy: -35.229 bonds (distance) P-C4' energy: -37.076 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -31.207 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -616.977218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.977218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.987442 (E_RNA) where: Base-Base interactions energy: -434.986 where: short stacking energy: -194.605 Base-Backbone interact. energy: -0.493 local terms energy: -181.508250 where: bonds (distance) C4'-P energy: -33.481 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -28.986 tors. eta vs tors. theta energy: -53.393 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: 4 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -614.886336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.886336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.058337 (E_RNA) where: Base-Base interactions energy: -433.409 where: short stacking energy: -195.068 Base-Backbone interact. energy: -0.026 local terms energy: -181.623539 where: bonds (distance) C4'-P energy: -31.753 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -37.799 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -55.665 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: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -591.506530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.506530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.574467 (E_RNA) where: Base-Base interactions energy: -414.818 where: short stacking energy: -178.301 Base-Backbone interact. energy: -0.459 local terms energy: -176.297378 where: bonds (distance) C4'-P energy: -33.371 bonds (distance) P-C4' energy: -31.997 flat angles C4'-P-C4' energy: -36.969 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -49.784 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: 2 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -517.891576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.891576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.998931 (E_RNA) where: Base-Base interactions energy: -367.431 where: short stacking energy: -167.847 Base-Backbone interact. energy: -0.028 local terms energy: -150.539080 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -44.873 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -421.448589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.448589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.822413 (E_RNA) where: Base-Base interactions energy: -263.758 where: short stacking energy: -125.473 Base-Backbone interact. energy: -0.762 local terms energy: -157.303174 where: bonds (distance) C4'-P energy: -31.316 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -36.170 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -442.379314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.379314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.521026 (E_RNA) where: Base-Base interactions energy: -291.854 where: short stacking energy: -139.204 Base-Backbone interact. energy: -0.537 local terms energy: -150.129382 where: bonds (distance) C4'-P energy: -32.987 bonds (distance) P-C4' energy: -35.684 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -30.089 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -337.582164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.582164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.794741 (E_RNA) where: Base-Base interactions energy: -224.351 where: short stacking energy: -102.966 Base-Backbone interact. energy: -0.337 local terms energy: -113.107426 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -33.508 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -18.580 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: 206 Temperature: 1.350000 Total energy: -329.162575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.162575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.561097 (E_RNA) where: Base-Base interactions energy: -218.422 where: short stacking energy: -105.604 Base-Backbone interact. energy: -0.797 local terms energy: -110.342962 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -17.753 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: 1, replica: 10 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -629.567499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.567499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.804089 (E_RNA) where: Base-Base interactions energy: -442.904 where: short stacking energy: -199.313 Base-Backbone interact. energy: -0.483 local terms energy: -186.417855 where: bonds (distance) C4'-P energy: -34.654 bonds (distance) P-C4' energy: -34.130 flat angles C4'-P-C4' energy: -38.784 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -53.867 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -609.556109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.556109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.664379 (E_RNA) where: Base-Base interactions energy: -425.017 where: short stacking energy: -187.454 Base-Backbone interact. energy: -0.980 local terms energy: -183.667424 where: bonds (distance) C4'-P energy: -34.617 bonds (distance) P-C4' energy: -35.550 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -29.075 tors. eta vs tors. theta energy: -49.461 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: 207 Temperature: 1.000000 Total energy: -613.878010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.878010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.882111 (E_RNA) where: Base-Base interactions energy: -432.479 where: short stacking energy: -191.637 Base-Backbone interact. energy: -1.587 local terms energy: -179.816001 where: bonds (distance) C4'-P energy: -35.592 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -52.083 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: 207 Temperature: 1.050000 Total energy: -591.711431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.711431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.817624 (E_RNA) where: Base-Base interactions energy: -415.239 where: short stacking energy: -175.243 Base-Backbone interact. energy: -0.091 local terms energy: -176.487878 where: bonds (distance) C4'-P energy: -34.802 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -37.542 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -52.021 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: 207 Temperature: 1.100000 Total energy: -601.830935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.830935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.904673 (E_RNA) where: Base-Base interactions energy: -422.624 where: short stacking energy: -188.905 Base-Backbone interact. energy: -0.643 local terms energy: -178.637660 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -34.685 flat angles C4'-P-C4' energy: -38.986 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -54.702 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: 207 Temperature: 1.150000 Total energy: -526.655387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.655387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.164911 (E_RNA) where: Base-Base interactions energy: -377.321 where: short stacking energy: -169.157 Base-Backbone interact. energy: -0.211 local terms energy: -149.632699 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -47.015 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -402.455331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.455331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.565215 (E_RNA) where: Base-Base interactions energy: -272.299 where: short stacking energy: -123.907 Base-Backbone interact. energy: -0.343 local terms energy: -129.923433 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -28.096 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -485.676119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.676119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.681947 (E_RNA) where: Base-Base interactions energy: -320.572 where: short stacking energy: -159.976 Base-Backbone interact. energy: -0.503 local terms energy: -164.606501 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -34.991 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -45.035 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: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -330.951959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.951959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.057904 (E_RNA) where: Base-Base interactions energy: -212.147 where: short stacking energy: -121.792 Base-Backbone interact. energy: -0.253 local terms energy: -118.658357 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -26.973 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -298.822137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.822137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.124923 (E_RNA) where: Base-Base interactions energy: -188.999 where: short stacking energy: -99.448 Base-Backbone interact. energy: -0.327 local terms energy: -109.798125 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -11.433 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: 10 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -633.703954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.703954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.809146 (E_RNA) where: Base-Base interactions energy: -448.215 where: short stacking energy: -195.254 Base-Backbone interact. energy: 1.662 local terms energy: -187.255323 where: bonds (distance) C4'-P energy: -34.905 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -41.054 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -55.423 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: 9 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -618.180597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.180597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.186935 (E_RNA) where: Base-Base interactions energy: -431.458 where: short stacking energy: -198.077 Base-Backbone interact. energy: -0.550 local terms energy: -186.178947 where: bonds (distance) C4'-P energy: -36.483 bonds (distance) P-C4' energy: -32.668 flat angles C4'-P-C4' energy: -38.055 flat angles P-C4'-P energy: -27.069 tors. eta vs tors. theta energy: -51.903 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -616.777309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.777309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.849505 (E_RNA) where: Base-Base interactions energy: -439.811 where: short stacking energy: -196.570 Base-Backbone interact. energy: 0.143 local terms energy: -177.182074 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -35.938 flat angles C4'-P-C4' energy: -36.346 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -54.062 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: 208 Temperature: 1.050000 Total energy: -602.007875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.007875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.181824 (E_RNA) where: Base-Base interactions energy: -424.045 where: short stacking energy: -180.629 Base-Backbone interact. energy: -0.028 local terms energy: -178.108524 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -35.869 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -52.829 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -537.896890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.896890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.033172 (E_RNA) where: Base-Base interactions energy: -369.905 where: short stacking energy: -168.596 Base-Backbone interact. energy: -0.436 local terms energy: -167.692904 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -33.413 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -46.017 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -578.186401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.186401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.347424 (E_RNA) where: Base-Base interactions energy: -407.357 where: short stacking energy: -179.190 Base-Backbone interact. energy: -0.987 local terms energy: -170.003311 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -36.900 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -49.710 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: 208 Temperature: 1.200000 Total energy: -443.378452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.378452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.482319 (E_RNA) where: Base-Base interactions energy: -295.780 where: short stacking energy: -129.773 Base-Backbone interact. energy: -0.743 local terms energy: -146.959499 where: bonds (distance) C4'-P energy: -32.939 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -29.425 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: 5 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -431.846397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.846397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.057792 (E_RNA) where: Base-Base interactions energy: -284.522 where: short stacking energy: -130.884 Base-Backbone interact. energy: -1.433 local terms energy: -146.103198 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -34.078 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -336.035701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.035701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.313042 (E_RNA) where: Base-Base interactions energy: -211.044 where: short stacking energy: -109.900 Base-Backbone interact. energy: -1.711 local terms energy: -123.558039 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -23.652 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: 208 Temperature: 1.350000 Total energy: -299.576233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.576233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.096129 (E_RNA) where: Base-Base interactions energy: -185.374 where: short stacking energy: -79.660 Base-Backbone interact. energy: 1.195 local terms energy: -115.917088 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -13.137 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -632.305695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.305695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.421041 (E_RNA) where: Base-Base interactions energy: -444.751 where: short stacking energy: -195.024 Base-Backbone interact. energy: -1.106 local terms energy: -186.564346 where: bonds (distance) C4'-P energy: -34.583 bonds (distance) P-C4' energy: -36.689 flat angles C4'-P-C4' energy: -37.031 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -53.608 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: 209 Temperature: 0.950000 Total energy: -619.465065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.465065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.482274 (E_RNA) where: Base-Base interactions energy: -441.583 where: short stacking energy: -194.954 Base-Backbone interact. energy: 0.409 local terms energy: -178.308321 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -35.195 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -55.222 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -618.971023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.971023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.241758 (E_RNA) where: Base-Base interactions energy: -429.514 where: short stacking energy: -183.913 Base-Backbone interact. energy: -1.570 local terms energy: -188.157627 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -34.083 flat angles C4'-P-C4' energy: -40.756 flat angles P-C4'-P energy: -30.558 tors. eta vs tors. theta energy: -53.865 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: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -549.858047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.858047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.912075 (E_RNA) where: Base-Base interactions energy: -383.615 where: short stacking energy: -174.157 Base-Backbone interact. energy: -1.485 local terms energy: -164.812998 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -33.485 flat angles C4'-P-C4' energy: -36.514 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -47.040 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -590.372737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.372737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.435176 (E_RNA) where: Base-Base interactions energy: -423.687 where: short stacking energy: -180.709 Base-Backbone interact. energy: -0.291 local terms energy: -166.457510 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -40.226 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -46.763 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -587.021516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.021516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.086656 (E_RNA) where: Base-Base interactions energy: -413.333 where: short stacking energy: -177.071 Base-Backbone interact. energy: 1.523 local terms energy: -175.276883 where: bonds (distance) C4'-P energy: -36.123 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -50.845 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: 3 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -424.136450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.136450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.187400 (E_RNA) where: Base-Base interactions energy: -271.175 where: short stacking energy: -138.315 Base-Backbone interact. energy: 0.080 local terms energy: -153.092807 where: bonds (distance) C4'-P energy: -30.791 bonds (distance) P-C4' energy: -33.741 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -33.239 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -440.563913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.563913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.829541 (E_RNA) where: Base-Base interactions energy: -284.073 where: short stacking energy: -143.256 Base-Backbone interact. energy: -0.454 local terms energy: -156.302653 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -34.044 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -37.072 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -306.459307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.459307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.731671 (E_RNA) where: Base-Base interactions energy: -186.780 where: short stacking energy: -100.816 Base-Backbone interact. energy: 0.336 local terms energy: -120.287370 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -35.431 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -12.845 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -330.155559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.155559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.366320 (E_RNA) where: Base-Base interactions energy: -209.048 where: short stacking energy: -123.735 Base-Backbone interact. energy: -0.670 local terms energy: -120.648011 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -27.017 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: 1, replica: 10 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -628.900911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.900911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.939973 (E_RNA) where: Base-Base interactions energy: -442.602 where: short stacking energy: -197.614 Base-Backbone interact. energy: -0.299 local terms energy: -186.039324 where: bonds (distance) C4'-P energy: -30.505 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -38.871 flat angles P-C4'-P energy: -29.127 tors. eta vs tors. theta energy: -54.776 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: 210 Temperature: 0.950000 Total energy: -624.151891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.151891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.323029 (E_RNA) where: Base-Base interactions energy: -450.189 where: short stacking energy: -198.444 Base-Backbone interact. energy: -0.009 local terms energy: -174.125041 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -36.856 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -51.874 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: 9 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -608.198853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.198853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.240560 (E_RNA) where: Base-Base interactions energy: -426.507 where: short stacking energy: -192.471 Base-Backbone interact. energy: 0.102 local terms energy: -181.835226 where: bonds (distance) C4'-P energy: -34.020 bonds (distance) P-C4' energy: -34.549 flat angles C4'-P-C4' energy: -37.345 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -52.029 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: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -564.301855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.301855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.434054 (E_RNA) where: Base-Base interactions energy: -380.620 where: short stacking energy: -159.288 Base-Backbone interact. energy: -0.703 local terms energy: -183.110785 where: bonds (distance) C4'-P energy: -33.184 bonds (distance) P-C4' energy: -40.186 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -51.806 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: 210 Temperature: 1.100000 Total energy: -594.007506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.007506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.252662 (E_RNA) where: Base-Base interactions energy: -413.218 where: short stacking energy: -186.094 Base-Backbone interact. energy: 0.996 local terms energy: -182.031134 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -36.557 flat angles C4'-P-C4' energy: -36.587 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -55.699 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: 6 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -580.219553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.219553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.354868 (E_RNA) where: Base-Base interactions energy: -405.878 where: short stacking energy: -183.427 Base-Backbone interact. energy: -1.182 local terms energy: -173.294641 where: bonds (distance) C4'-P energy: -33.470 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -56.358 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: 3 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -440.226281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.226281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.533421 (E_RNA) where: Base-Base interactions energy: -294.377 where: short stacking energy: -131.442 Base-Backbone interact. energy: 1.634 local terms energy: -147.789997 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -34.423 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: 8, replica: 5 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -405.512494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.512494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.920644 (E_RNA) where: Base-Base interactions energy: -263.571 where: short stacking energy: -129.472 Base-Backbone interact. energy: -0.632 local terms energy: -141.717493 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -34.203 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -330.635417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.635417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.651105 (E_RNA) where: Base-Base interactions energy: -199.528 where: short stacking energy: -101.030 Base-Backbone interact. energy: -0.557 local terms energy: -130.566321 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -32.473 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -21.736 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: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -323.010469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.010469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.137520 (E_RNA) where: Base-Base interactions energy: -194.855 where: short stacking energy: -99.304 Base-Backbone interact. energy: 0.410 local terms energy: -128.693074 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -36.180 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -21.657 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: 10 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -642.707196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.707196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.867187 (E_RNA) where: Base-Base interactions energy: -448.831 where: short stacking energy: -199.525 Base-Backbone interact. energy: -0.014 local terms energy: -194.022776 where: bonds (distance) C4'-P energy: -36.027 bonds (distance) P-C4' energy: -37.114 flat angles C4'-P-C4' energy: -39.666 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -54.784 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -618.935491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.935491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.960359 (E_RNA) where: Base-Base interactions energy: -422.764 where: short stacking energy: -196.591 Base-Backbone interact. energy: -0.215 local terms energy: -195.981909 where: bonds (distance) C4'-P energy: -34.692 bonds (distance) P-C4' energy: -33.293 flat angles C4'-P-C4' energy: -40.463 flat angles P-C4'-P energy: -30.564 tors. eta vs tors. theta energy: -56.969 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: 211 Temperature: 1.000000 Total energy: -607.392077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.392077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.507462 (E_RNA) where: Base-Base interactions energy: -425.421 where: short stacking energy: -194.887 Base-Backbone interact. energy: -0.911 local terms energy: -181.175068 where: bonds (distance) C4'-P energy: -32.164 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -37.104 flat angles P-C4'-P energy: -30.780 tors. eta vs tors. theta energy: -51.676 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -617.008760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.008760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.108755 (E_RNA) where: Base-Base interactions energy: -426.698 where: short stacking energy: -185.427 Base-Backbone interact. energy: -0.160 local terms energy: -190.251327 where: bonds (distance) C4'-P energy: -30.878 bonds (distance) P-C4' energy: -36.395 flat angles C4'-P-C4' energy: -38.829 flat angles P-C4'-P energy: -28.775 tors. eta vs tors. theta energy: -55.374 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: 2 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -573.789509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.789509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.916397 (E_RNA) where: Base-Base interactions energy: -395.825 where: short stacking energy: -168.833 Base-Backbone interact. energy: -0.505 local terms energy: -177.586069 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -32.511 flat angles C4'-P-C4' energy: -37.566 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -49.440 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: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -575.804532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.804532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.969656 (E_RNA) where: Base-Base interactions energy: -395.901 where: short stacking energy: -170.371 Base-Backbone interact. energy: -0.532 local terms energy: -179.536922 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -37.085 flat angles P-C4'-P energy: -28.892 tors. eta vs tors. theta energy: -53.859 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: 3 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -450.966063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.966063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.650195 (E_RNA) where: Base-Base interactions energy: -302.077 where: short stacking energy: -137.576 Base-Backbone interact. energy: -1.354 local terms energy: -148.218506 where: bonds (distance) C4'-P energy: -30.645 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -32.879 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: 8, replica: 5 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -412.711038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.711038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.776782 (E_RNA) where: Base-Base interactions energy: -270.475 where: short stacking energy: -131.561 Base-Backbone interact. energy: -1.945 local terms energy: -140.356164 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -34.746 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -33.079 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -306.862186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.862186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.236725 (E_RNA) where: Base-Base interactions energy: -180.663 where: short stacking energy: -94.507 Base-Backbone interact. energy: -0.906 local terms energy: -125.667882 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -15.149 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -331.598384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.598384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.076558 (E_RNA) where: Base-Base interactions energy: -203.247 where: short stacking energy: -83.700 Base-Backbone interact. energy: -1.279 local terms energy: -127.550666 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -34.765 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -22.655 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: 1, replica: 10 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -630.006959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.006959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.249457 (E_RNA) where: Base-Base interactions energy: -443.998 where: short stacking energy: -186.692 Base-Backbone interact. energy: -1.404 local terms energy: -184.847487 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -38.388 flat angles C4'-P-C4' energy: -41.171 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -55.221 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -626.622298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.622298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.641749 (E_RNA) where: Base-Base interactions energy: -438.651 where: short stacking energy: -197.302 Base-Backbone interact. energy: 0.642 local terms energy: -188.632418 where: bonds (distance) C4'-P energy: -32.610 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -41.730 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -55.834 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: 212 Temperature: 1.000000 Total energy: -623.752468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.752468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.916397 (E_RNA) where: Base-Base interactions energy: -434.527 where: short stacking energy: -194.076 Base-Backbone interact. energy: -0.322 local terms energy: -189.067918 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -37.026 flat angles C4'-P-C4' energy: -35.929 flat angles P-C4'-P energy: -28.994 tors. eta vs tors. theta energy: -57.334 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: 4 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -594.188276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.188276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.306391 (E_RNA) where: Base-Base interactions energy: -416.633 where: short stacking energy: -177.526 Base-Backbone interact. energy: -0.401 local terms energy: -177.272293 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -33.712 flat angles C4'-P-C4' energy: -37.009 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -52.255 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -603.004655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.004655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.090406 (E_RNA) where: Base-Base interactions energy: -426.490 where: short stacking energy: -193.900 Base-Backbone interact. energy: -0.260 local terms energy: -176.340703 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -35.509 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -54.630 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -552.785383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.785383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.796336 (E_RNA) where: Base-Base interactions energy: -391.373 where: short stacking energy: -174.122 Base-Backbone interact. energy: -0.630 local terms energy: -160.793546 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -35.821 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -455.011804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.011804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.129540 (E_RNA) where: Base-Base interactions energy: -309.192 where: short stacking energy: -133.631 Base-Backbone interact. energy: -0.640 local terms energy: -145.297448 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -33.681 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -29.598 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: 3 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -436.602718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.602718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.756400 (E_RNA) where: Base-Base interactions energy: -289.569 where: short stacking energy: -134.252 Base-Backbone interact. energy: -0.180 local terms energy: -147.007810 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -35.547 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -32.312 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: 7 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -340.133064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.133064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.356527 (E_RNA) where: Base-Base interactions energy: -226.086 where: short stacking energy: -100.335 Base-Backbone interact. energy: 0.034 local terms energy: -114.304227 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -17.675 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: 212 Temperature: 1.350000 Total energy: -322.745236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.745236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.013183 (E_RNA) where: Base-Base interactions energy: -202.249 where: short stacking energy: -98.522 Base-Backbone interact. energy: 0.753 local terms energy: -121.517730 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -16.591 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -644.034146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.034146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.056170 (E_RNA) where: Base-Base interactions energy: -443.728 where: short stacking energy: -194.756 Base-Backbone interact. energy: -0.207 local terms energy: -200.121212 where: bonds (distance) C4'-P energy: -35.770 bonds (distance) P-C4' energy: -37.375 flat angles C4'-P-C4' energy: -39.940 flat angles P-C4'-P energy: -29.002 tors. eta vs tors. theta energy: -58.034 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -627.889809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.889809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.954864 (E_RNA) where: Base-Base interactions energy: -449.903 where: short stacking energy: -194.540 Base-Backbone interact. energy: 0.855 local terms energy: -178.907517 where: bonds (distance) C4'-P energy: -35.206 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -37.120 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -55.930 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -616.268290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.268290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.388286 (E_RNA) where: Base-Base interactions energy: -437.511 where: short stacking energy: -193.458 Base-Backbone interact. energy: 0.207 local terms energy: -179.084037 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -33.931 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -52.248 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: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -607.688533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.688533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.710930 (E_RNA) where: Base-Base interactions energy: -429.282 where: short stacking energy: -184.017 Base-Backbone interact. energy: -0.051 local terms energy: -178.378060 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -40.272 flat angles P-C4'-P energy: -28.099 tors. eta vs tors. theta energy: -55.356 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: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -587.319611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.319611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.403090 (E_RNA) where: Base-Base interactions energy: -417.809 where: short stacking energy: -188.934 Base-Backbone interact. energy: -0.791 local terms energy: -168.803103 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -36.415 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -52.799 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -441.340705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.340705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.688948 (E_RNA) where: Base-Base interactions energy: -302.966 where: short stacking energy: -127.340 Base-Backbone interact. energy: 1.458 local terms energy: -140.180954 where: bonds (distance) C4'-P energy: -31.412 bonds (distance) P-C4' energy: -36.339 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -27.554 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -540.988987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.988987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.159973 (E_RNA) where: Base-Base interactions energy: -385.693 where: short stacking energy: -164.914 Base-Backbone interact. energy: -0.191 local terms energy: -155.275475 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -32.403 flat angles C4'-P-C4' energy: -35.249 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -53.793 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -478.249829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.249829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.609938 (E_RNA) where: Base-Base interactions energy: -328.112 where: short stacking energy: -146.616 Base-Backbone interact. energy: -0.546 local terms energy: -149.951773 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -37.822 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: 9, replica: 7 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -344.991654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.991654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.323040 (E_RNA) where: Base-Base interactions energy: -214.172 where: short stacking energy: -98.087 Base-Backbone interact. energy: -0.231 local terms energy: -130.920309 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -32.969 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -24.638 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: 10, replica: 8 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -311.163198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.163198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.177954 (E_RNA) where: Base-Base interactions energy: -193.431 where: short stacking energy: -101.445 Base-Backbone interact. energy: -0.994 local terms energy: -116.752831 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -14.478 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -632.539742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.539742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.820505 (E_RNA) where: Base-Base interactions energy: -452.649 where: short stacking energy: -202.775 Base-Backbone interact. energy: -0.222 local terms energy: -179.948759 where: bonds (distance) C4'-P energy: -30.985 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -40.371 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -55.535 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -618.791653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.791653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.838324 (E_RNA) where: Base-Base interactions energy: -441.620 where: short stacking energy: -194.960 Base-Backbone interact. energy: -0.463 local terms energy: -176.755160 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -39.280 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -57.416 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -618.341070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.341070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.515253 (E_RNA) where: Base-Base interactions energy: -441.849 where: short stacking energy: -197.471 Base-Backbone interact. energy: -0.821 local terms energy: -175.845176 where: bonds (distance) C4'-P energy: -33.788 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -54.466 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -600.675764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.675764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.696821 (E_RNA) where: Base-Base interactions energy: -439.693 where: short stacking energy: -193.451 Base-Backbone interact. energy: -0.148 local terms energy: -160.856410 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -49.359 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: 214 Temperature: 1.100000 Total energy: -576.791920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.791920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.803732 (E_RNA) where: Base-Base interactions energy: -411.059 where: short stacking energy: -170.150 Base-Backbone interact. energy: 1.115 local terms energy: -166.859945 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -38.139 flat angles P-C4'-P energy: -28.127 tors. eta vs tors. theta energy: -49.802 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: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -445.173843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.173843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.362346 (E_RNA) where: Base-Base interactions energy: -292.953 where: short stacking energy: -135.457 Base-Backbone interact. energy: -0.100 local terms energy: -152.308804 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -36.372 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -41.275 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -527.912727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.912727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.145348 (E_RNA) where: Base-Base interactions energy: -357.987 where: short stacking energy: -177.444 Base-Backbone interact. energy: -0.601 local terms energy: -169.557636 where: bonds (distance) C4'-P energy: -31.474 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -448.555645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.555645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.802521 (E_RNA) where: Base-Base interactions energy: -303.023 where: short stacking energy: -134.139 Base-Backbone interact. energy: -0.104 local terms energy: -145.675473 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -37.533 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -37.425 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: 7 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -366.503217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.503217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.971678 (E_RNA) where: Base-Base interactions energy: -235.627 where: short stacking energy: -117.261 Base-Backbone interact. energy: -2.061 local terms energy: -129.283267 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -31.166 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: 10, replica: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -314.813749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.813749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.956744 (E_RNA) where: Base-Base interactions energy: -203.675 where: short stacking energy: -89.171 Base-Backbone interact. energy: -0.151 local terms energy: -111.131335 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -8.113 tors. eta vs tors. theta energy: -11.834 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: 1 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -650.238414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.238414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.528606 (E_RNA) where: Base-Base interactions energy: -455.014 where: short stacking energy: -200.210 Base-Backbone interact. energy: -0.301 local terms energy: -195.212959 where: bonds (distance) C4'-P energy: -33.073 bonds (distance) P-C4' energy: -39.542 flat angles C4'-P-C4' energy: -41.834 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -53.239 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -623.463245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.463245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.498559 (E_RNA) where: Base-Base interactions energy: -431.460 where: short stacking energy: -184.182 Base-Backbone interact. energy: -0.038 local terms energy: -192.000765 where: bonds (distance) C4'-P energy: -34.258 bonds (distance) P-C4' energy: -34.597 flat angles C4'-P-C4' energy: -38.030 flat angles P-C4'-P energy: -31.659 tors. eta vs tors. theta energy: -53.456 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -616.519164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.519164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.654252 (E_RNA) where: Base-Base interactions energy: -437.523 where: short stacking energy: -188.234 Base-Backbone interact. energy: -0.253 local terms energy: -178.878706 where: bonds (distance) C4'-P energy: -36.027 bonds (distance) P-C4' energy: -33.158 flat angles C4'-P-C4' energy: -36.274 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -48.653 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: 9 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -610.850639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.850639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.860395 (E_RNA) where: Base-Base interactions energy: -432.629 where: short stacking energy: -191.858 Base-Backbone interact. energy: -0.285 local terms energy: -177.945702 where: bonds (distance) C4'-P energy: -30.965 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -40.200 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -52.973 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -568.400817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.400817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.459811 (E_RNA) where: Base-Base interactions energy: -398.597 where: short stacking energy: -170.198 Base-Backbone interact. energy: 0.175 local terms energy: -170.037203 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -33.960 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -48.009 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: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -529.246733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.246733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.314495 (E_RNA) where: Base-Base interactions energy: -373.804 where: short stacking energy: -161.577 Base-Backbone interact. energy: -0.205 local terms energy: -155.304868 where: bonds (distance) C4'-P energy: -33.986 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -36.525 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -42.629 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: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -429.213279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.213279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.334739 (E_RNA) where: Base-Base interactions energy: -294.083 where: short stacking energy: -145.445 Base-Backbone interact. energy: -0.429 local terms energy: -134.823431 where: bonds (distance) C4'-P energy: -30.713 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -38.604 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -452.460053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.460053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.525034 (E_RNA) where: Base-Base interactions energy: -293.085 where: short stacking energy: -136.143 Base-Backbone interact. energy: -1.015 local terms energy: -158.424717 where: bonds (distance) C4'-P energy: -31.338 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -39.869 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -37.114 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -328.512915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.512915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.340414 (E_RNA) where: Base-Base interactions energy: -205.999 where: short stacking energy: -110.950 Base-Backbone interact. energy: -0.461 local terms energy: -126.879788 where: bonds (distance) C4'-P energy: -32.202 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -21.424 Dist. restrs. and SS energy: 4.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -298.805131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.805131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.960610 (E_RNA) where: Base-Base interactions energy: -190.709 where: short stacking energy: -93.911 Base-Backbone interact. energy: 1.996 local terms energy: -110.247599 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -32.512 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -13.374 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -622.604067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.604067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.604067 (E_RNA) where: Base-Base interactions energy: -438.191 where: short stacking energy: -190.529 Base-Backbone interact. energy: -0.161 local terms energy: -184.252285 where: bonds (distance) C4'-P energy: -38.317 bonds (distance) P-C4' energy: -34.360 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -55.202 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -627.300355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.300355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.346056 (E_RNA) where: Base-Base interactions energy: -439.430 where: short stacking energy: -194.502 Base-Backbone interact. energy: 0.772 local terms energy: -188.687971 where: bonds (distance) C4'-P energy: -31.515 bonds (distance) P-C4' energy: -37.371 flat angles C4'-P-C4' energy: -40.519 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -56.632 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: 9 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -612.271099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.271099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.294108 (E_RNA) where: Base-Base interactions energy: -438.293 where: short stacking energy: -193.899 Base-Backbone interact. energy: -0.001 local terms energy: -173.999819 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: -52.565 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -610.937145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.937145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.950882 (E_RNA) where: Base-Base interactions energy: -431.684 where: short stacking energy: -193.246 Base-Backbone interact. energy: -0.448 local terms energy: -178.818917 where: bonds (distance) C4'-P energy: -31.611 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -37.759 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -52.111 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: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -533.126697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.126697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.680954 (E_RNA) where: Base-Base interactions energy: -377.589 where: short stacking energy: -154.035 Base-Backbone interact. energy: -0.769 local terms energy: -155.323117 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -42.657 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: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -572.381685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.381685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.521495 (E_RNA) where: Base-Base interactions energy: -411.975 where: short stacking energy: -177.020 Base-Backbone interact. energy: -0.008 local terms energy: -160.538856 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -51.398 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -471.686893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.686893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.850839 (E_RNA) where: Base-Base interactions energy: -329.980 where: short stacking energy: -139.491 Base-Backbone interact. energy: -0.215 local terms energy: -141.655912 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -36.847 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -409.790669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.790669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.916940 (E_RNA) where: Base-Base interactions energy: -272.018 where: short stacking energy: -119.774 Base-Backbone interact. energy: 0.471 local terms energy: -138.370671 where: bonds (distance) C4'-P energy: -35.730 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -23.594 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -306.860419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.860419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.128623 (E_RNA) where: Base-Base interactions energy: -187.997 where: short stacking energy: -99.264 Base-Backbone interact. energy: 0.255 local terms energy: -119.386000 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -19.171 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: 7 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -308.130766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.130766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.383914 (E_RNA) where: Base-Base interactions energy: -194.398 where: short stacking energy: -90.181 Base-Backbone interact. energy: -0.264 local terms energy: -113.722611 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -19.140 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -636.091340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.091340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.157424 (E_RNA) where: Base-Base interactions energy: -441.055 where: short stacking energy: -198.929 Base-Backbone interact. energy: -0.287 local terms energy: -194.815682 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -35.235 flat angles C4'-P-C4' energy: -43.190 flat angles P-C4'-P energy: -30.576 tors. eta vs tors. theta energy: -56.735 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: 217 Temperature: 0.950000 Total energy: -628.379588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.379588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.535816 (E_RNA) where: Base-Base interactions energy: -442.730 where: short stacking energy: -194.563 Base-Backbone interact. energy: 0.788 local terms energy: -186.593190 where: bonds (distance) C4'-P energy: -30.473 bonds (distance) P-C4' energy: -34.492 flat angles C4'-P-C4' energy: -38.174 flat angles P-C4'-P energy: -30.478 tors. eta vs tors. theta energy: -52.977 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -612.458397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.458397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.557564 (E_RNA) where: Base-Base interactions energy: -428.901 where: short stacking energy: -187.106 Base-Backbone interact. energy: -0.504 local terms energy: -183.152786 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -33.615 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -30.582 tors. eta vs tors. theta energy: -55.223 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: 217 Temperature: 1.050000 Total energy: -603.021263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.021263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.147094 (E_RNA) where: Base-Base interactions energy: -429.466 where: short stacking energy: -190.078 Base-Backbone interact. energy: -1.356 local terms energy: -172.325030 where: bonds (distance) C4'-P energy: -30.948 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -38.831 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -52.626 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: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -528.800762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.800762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.970898 (E_RNA) where: Base-Base interactions energy: -371.029 where: short stacking energy: -161.958 Base-Backbone interact. energy: -1.009 local terms energy: -156.932849 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -31.684 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -50.360 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: 217 Temperature: 1.150000 Total energy: -580.986579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.986579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.056523 (E_RNA) where: Base-Base interactions energy: -412.364 where: short stacking energy: -185.229 Base-Backbone interact. energy: -0.071 local terms energy: -168.621535 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -33.453 flat angles C4'-P-C4' energy: -36.359 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -53.118 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: 3 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -491.919731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.919731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.295870 (E_RNA) where: Base-Base interactions energy: -335.469 where: short stacking energy: -157.098 Base-Backbone interact. energy: -0.215 local terms energy: -156.611611 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -37.659 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -41.161 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -426.167959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.167959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.306320 (E_RNA) where: Base-Base interactions energy: -295.373 where: short stacking energy: -131.101 Base-Backbone interact. energy: -1.430 local terms energy: -129.503883 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -36.324 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -313.661027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.661027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.686281 (E_RNA) where: Base-Base interactions energy: -210.419 where: short stacking energy: -101.996 Base-Backbone interact. energy: 0.745 local terms energy: -104.011617 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -10.256 tors. eta vs tors. theta energy: -15.075 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: 7 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -306.036823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.036823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.361316 (E_RNA) where: Base-Base interactions energy: -188.840 where: short stacking energy: -96.161 Base-Backbone interact. energy: -0.486 local terms energy: -117.035573 where: bonds (distance) C4'-P energy: -30.584 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -11.678 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: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -637.547801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.547801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.784297 (E_RNA) where: Base-Base interactions energy: -456.668 where: short stacking energy: -195.648 Base-Backbone interact. energy: -0.016 local terms energy: -181.099713 where: bonds (distance) C4'-P energy: -37.954 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -37.776 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -51.499 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: 2, replica: 1 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -627.343915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.343915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.575809 (E_RNA) where: Base-Base interactions energy: -445.762 where: short stacking energy: -197.183 Base-Backbone interact. energy: -0.003 local terms energy: -181.810330 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -36.462 flat angles C4'-P-C4' energy: -37.304 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -55.160 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -610.374580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.374580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.400018 (E_RNA) where: Base-Base interactions energy: -425.773 where: short stacking energy: -186.964 Base-Backbone interact. energy: -0.065 local terms energy: -184.562655 where: bonds (distance) C4'-P energy: -34.989 bonds (distance) P-C4' energy: -34.034 flat angles C4'-P-C4' energy: -36.186 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -53.640 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: 9 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -593.742335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.742335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.966322 (E_RNA) where: Base-Base interactions energy: -405.540 where: short stacking energy: -172.160 Base-Backbone interact. energy: -0.448 local terms energy: -187.978204 where: bonds (distance) C4'-P energy: -33.619 bonds (distance) P-C4' energy: -35.390 flat angles C4'-P-C4' energy: -37.228 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -53.841 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: 4 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -580.727551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.727551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.914571 (E_RNA) where: Base-Base interactions energy: -420.592 where: short stacking energy: -189.312 Base-Backbone interact. energy: -0.029 local terms energy: -160.293137 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -37.321 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -51.162 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: 218 Temperature: 1.150000 Total energy: -531.642814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.642814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.668152 (E_RNA) where: Base-Base interactions energy: -367.899 where: short stacking energy: -164.028 Base-Backbone interact. energy: 2.026 local terms energy: -165.794731 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -47.287 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: 3 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -491.294448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.294448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.524498 (E_RNA) where: Base-Base interactions energy: -345.273 where: short stacking energy: -149.114 Base-Backbone interact. energy: -0.160 local terms energy: -146.090791 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -43.132 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: 5 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -408.428141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.428141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.730572 (E_RNA) where: Base-Base interactions energy: -280.062 where: short stacking energy: -126.088 Base-Backbone interact. energy: 0.874 local terms energy: -129.542936 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -38.420 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -24.856 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: 7 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -344.763615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.763615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.091230 (E_RNA) where: Base-Base interactions energy: -215.943 where: short stacking energy: -94.187 Base-Backbone interact. energy: 0.523 local terms energy: -129.671612 where: bonds (distance) C4'-P energy: -31.238 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -21.143 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: 218 Temperature: 1.350000 Total energy: -323.810924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.810924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.073494 (E_RNA) where: Base-Base interactions energy: -208.519 where: short stacking energy: -99.018 Base-Backbone interact. energy: -0.017 local terms energy: -115.537683 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -21.686 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -629.083020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.083020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.113551 (E_RNA) where: Base-Base interactions energy: -451.829 where: short stacking energy: -186.929 Base-Backbone interact. energy: -0.554 local terms energy: -176.729624 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -38.210 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -52.315 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -618.707232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.707232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.763772 (E_RNA) where: Base-Base interactions energy: -431.485 where: short stacking energy: -199.620 Base-Backbone interact. energy: -0.192 local terms energy: -187.086655 where: bonds (distance) C4'-P energy: -36.320 bonds (distance) P-C4' energy: -33.791 flat angles C4'-P-C4' energy: -38.942 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -55.219 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -620.021004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.021004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.239341 (E_RNA) where: Base-Base interactions energy: -440.328 where: short stacking energy: -191.798 Base-Backbone interact. energy: 0.002 local terms energy: -179.912757 where: bonds (distance) C4'-P energy: -36.712 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -35.511 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -52.154 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -611.692329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.692329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.713644 (E_RNA) where: Base-Base interactions energy: -437.308 where: short stacking energy: -189.895 Base-Backbone interact. energy: -0.322 local terms energy: -174.084253 where: bonds (distance) C4'-P energy: -31.812 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -54.850 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -585.325176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.325176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.367415 (E_RNA) where: Base-Base interactions energy: -410.950 where: short stacking energy: -175.194 Base-Backbone interact. energy: -0.155 local terms energy: -174.262719 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -32.722 flat angles C4'-P-C4' energy: -38.221 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -54.831 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: 2 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -545.517926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.517926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.799776 (E_RNA) where: Base-Base interactions energy: -374.235 where: short stacking energy: -176.684 Base-Backbone interact. energy: -0.237 local terms energy: -171.326931 where: bonds (distance) C4'-P energy: -32.966 bonds (distance) P-C4' energy: -33.294 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -491.534400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.534400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.621198 (E_RNA) where: Base-Base interactions energy: -335.112 where: short stacking energy: -142.342 Base-Backbone interact. energy: -0.071 local terms energy: -156.438546 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -36.378 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -40.965 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -422.219859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.219859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.394815 (E_RNA) where: Base-Base interactions energy: -299.716 where: short stacking energy: -137.977 Base-Backbone interact. energy: 0.056 local terms energy: -122.735082 where: bonds (distance) C4'-P energy: -30.509 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -26.688 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -355.091494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.091494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.467310 (E_RNA) where: Base-Base interactions energy: -236.671 where: short stacking energy: -121.148 Base-Backbone interact. energy: -0.680 local terms energy: -118.116751 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -26.487 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: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -319.083954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.083954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.927069 (E_RNA) where: Base-Base interactions energy: -185.248 where: short stacking energy: -90.843 Base-Backbone interact. energy: 0.221 local terms energy: -134.899943 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -34.856 flat angles C4'-P-C4' energy: -37.711 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -21.238 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -633.262438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.262438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.271409 (E_RNA) where: Base-Base interactions energy: -450.219 where: short stacking energy: -198.683 Base-Backbone interact. energy: -0.298 local terms energy: -182.753917 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -33.938 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -29.479 tors. eta vs tors. theta energy: -54.754 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: 10 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -632.767478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.767478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.836931 (E_RNA) where: Base-Base interactions energy: -448.334 where: short stacking energy: -194.386 Base-Backbone interact. energy: -0.059 local terms energy: -184.443753 where: bonds (distance) C4'-P energy: -33.046 bonds (distance) P-C4' energy: -35.817 flat angles C4'-P-C4' energy: -37.954 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -54.041 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -618.593046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.593046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.664698 (E_RNA) where: Base-Base interactions energy: -428.959 where: short stacking energy: -188.166 Base-Backbone interact. energy: -0.006 local terms energy: -189.699185 where: bonds (distance) C4'-P energy: -33.257 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -37.543 flat angles P-C4'-P energy: -32.133 tors. eta vs tors. theta energy: -56.159 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: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -613.462981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.462981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.713384 (E_RNA) where: Base-Base interactions energy: -433.103 where: short stacking energy: -185.381 Base-Backbone interact. energy: -1.148 local terms energy: -179.462151 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -35.168 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -55.614 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -594.221913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.221913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.487525 (E_RNA) where: Base-Base interactions energy: -408.795 where: short stacking energy: -189.159 Base-Backbone interact. energy: -0.641 local terms energy: -185.051287 where: bonds (distance) C4'-P energy: -32.671 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -38.766 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -56.344 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -562.368256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.368256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.554228 (E_RNA) where: Base-Base interactions energy: -392.715 where: short stacking energy: -172.986 Base-Backbone interact. energy: 0.955 local terms energy: -170.793527 where: bonds (distance) C4'-P energy: -35.426 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -52.643 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -485.791230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.791230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.819975 (E_RNA) where: Base-Base interactions energy: -337.891 where: short stacking energy: -155.455 Base-Backbone interact. energy: -0.015 local terms energy: -147.914358 where: bonds (distance) C4'-P energy: -32.119 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -43.692 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -416.125726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.125726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.331001 (E_RNA) where: Base-Base interactions energy: -282.930 where: short stacking energy: -119.231 Base-Backbone interact. energy: -1.542 local terms energy: -131.859168 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -26.629 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -381.248893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.248893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.420376 (E_RNA) where: Base-Base interactions energy: -249.607 where: short stacking energy: -118.112 Base-Backbone interact. energy: -0.271 local terms energy: -131.542450 where: bonds (distance) C4'-P energy: -32.808 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -23.905 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: 7 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -301.530498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.530498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.822009 (E_RNA) where: Base-Base interactions energy: -187.833 where: short stacking energy: -95.920 Base-Backbone interact. energy: -1.063 local terms energy: -112.926513 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -16.820 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: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -638.853422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.853422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.891489 (E_RNA) where: Base-Base interactions energy: -453.790 where: short stacking energy: -201.325 Base-Backbone interact. energy: -0.127 local terms energy: -184.974261 where: bonds (distance) C4'-P energy: -35.989 bonds (distance) P-C4' energy: -38.972 flat angles C4'-P-C4' energy: -38.949 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -619.604945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.604945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.856154 (E_RNA) where: Base-Base interactions energy: -427.814 where: short stacking energy: -192.270 Base-Backbone interact. energy: -1.015 local terms energy: -191.026950 where: bonds (distance) C4'-P energy: -32.086 bonds (distance) P-C4' energy: -35.060 flat angles C4'-P-C4' energy: -39.386 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -55.817 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -615.352030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.352030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.492219 (E_RNA) where: Base-Base interactions energy: -433.885 where: short stacking energy: -180.289 Base-Backbone interact. energy: -1.102 local terms energy: -180.505076 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -38.832 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -55.025 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: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -603.581032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.581032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.786901 (E_RNA) where: Base-Base interactions energy: -435.949 where: short stacking energy: -193.149 Base-Backbone interact. energy: -0.732 local terms energy: -167.105274 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -36.234 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -50.691 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -584.446219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.446219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.609135 (E_RNA) where: Base-Base interactions energy: -405.070 where: short stacking energy: -180.767 Base-Backbone interact. energy: -0.764 local terms energy: -178.775024 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -36.184 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -55.531 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -533.360028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.360028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.438260 (E_RNA) where: Base-Base interactions energy: -362.320 where: short stacking energy: -160.847 Base-Backbone interact. energy: -2.745 local terms energy: -168.372750 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -34.299 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -485.142544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.142544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.361240 (E_RNA) where: Base-Base interactions energy: -333.565 where: short stacking energy: -140.213 Base-Backbone interact. energy: 0.312 local terms energy: -152.108214 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -39.889 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: 5 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -394.517092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.517092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.658823 (E_RNA) where: Base-Base interactions energy: -257.951 where: short stacking energy: -115.179 Base-Backbone interact. energy: -1.134 local terms energy: -135.573567 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -32.988 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -21.472 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: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -355.305585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.305585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.517664 (E_RNA) where: Base-Base interactions energy: -216.166 where: short stacking energy: -112.700 Base-Backbone interact. energy: -0.749 local terms energy: -138.603322 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -34.370 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -33.830 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -326.382266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.382266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.883066 (E_RNA) where: Base-Base interactions energy: -197.026 where: short stacking energy: -99.853 Base-Backbone interact. energy: 3.428 local terms energy: -133.285360 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -26.888 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: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -632.777635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.777635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.923563 (E_RNA) where: Base-Base interactions energy: -438.904 where: short stacking energy: -200.862 Base-Backbone interact. energy: 1.075 local terms energy: -195.094009 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -36.470 flat angles C4'-P-C4' energy: -41.806 flat angles P-C4'-P energy: -29.694 tors. eta vs tors. theta energy: -54.742 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -625.947409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.947409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.145747 (E_RNA) where: Base-Base interactions energy: -436.575 where: short stacking energy: -199.048 Base-Backbone interact. energy: -0.069 local terms energy: -189.502219 where: bonds (distance) C4'-P energy: -31.818 bonds (distance) P-C4' energy: -38.506 flat angles C4'-P-C4' energy: -39.776 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -54.819 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: 4 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -629.758796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.758796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.794950 (E_RNA) where: Base-Base interactions energy: -440.186 where: short stacking energy: -190.876 Base-Backbone interact. energy: -0.343 local terms energy: -189.265548 where: bonds (distance) C4'-P energy: -37.325 bonds (distance) P-C4' energy: -36.372 flat angles C4'-P-C4' energy: -37.001 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -55.639 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -592.233095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.233095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.244144 (E_RNA) where: Base-Base interactions energy: -413.615 where: short stacking energy: -186.142 Base-Backbone interact. energy: -0.740 local terms energy: -177.889371 where: bonds (distance) C4'-P energy: -34.757 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -28.921 tors. eta vs tors. theta energy: -51.651 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -585.172895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.172895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.286666 (E_RNA) where: Base-Base interactions energy: -416.801 where: short stacking energy: -185.362 Base-Backbone interact. energy: -0.380 local terms energy: -168.105848 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -36.970 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -53.516 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -535.223754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.223754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.274445 (E_RNA) where: Base-Base interactions energy: -361.071 where: short stacking energy: -160.131 Base-Backbone interact. energy: -1.325 local terms energy: -172.878748 where: bonds (distance) C4'-P energy: -33.611 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -432.872372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.872372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.937105 (E_RNA) where: Base-Base interactions energy: -291.254 where: short stacking energy: -134.315 Base-Backbone interact. energy: -0.393 local terms energy: -141.290118 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -33.669 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: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -451.949599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.949599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.239494 (E_RNA) where: Base-Base interactions energy: -318.909 where: short stacking energy: -147.261 Base-Backbone interact. energy: 3.187 local terms energy: -136.517781 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -34.112 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -344.412199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.412199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.547437 (E_RNA) where: Base-Base interactions energy: -227.913 where: short stacking energy: -99.860 Base-Backbone interact. energy: -0.239 local terms energy: -116.394445 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -8.510 tors. eta vs tors. theta energy: -26.327 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -334.228040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.228040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.823601 (E_RNA) where: Base-Base interactions energy: -204.482 where: short stacking energy: -101.854 Base-Backbone interact. energy: -1.525 local terms energy: -128.816261 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -22.863 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -633.139392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.139392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.171077 (E_RNA) where: Base-Base interactions energy: -449.432 where: short stacking energy: -206.723 Base-Backbone interact. energy: -0.813 local terms energy: -182.926149 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -34.655 flat angles C4'-P-C4' energy: -37.340 flat angles P-C4'-P energy: -30.189 tors. eta vs tors. theta energy: -54.764 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -615.936350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.936350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.061748 (E_RNA) where: Base-Base interactions energy: -430.623 where: short stacking energy: -194.279 Base-Backbone interact. energy: -0.295 local terms energy: -185.144028 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -39.547 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -54.790 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -616.015700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.015700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.015700 (E_RNA) where: Base-Base interactions energy: -433.874 where: short stacking energy: -190.388 Base-Backbone interact. energy: -0.106 local terms energy: -182.036405 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -41.629 flat angles P-C4'-P energy: -29.137 tors. eta vs tors. theta energy: -55.157 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: 10 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -599.710864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.710864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.768400 (E_RNA) where: Base-Base interactions energy: -420.468 where: short stacking energy: -181.207 Base-Backbone interact. energy: -0.174 local terms energy: -179.126942 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -31.610 tors. eta vs tors. theta energy: -54.766 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: 9 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -569.058207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.058207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.177090 (E_RNA) where: Base-Base interactions energy: -403.950 where: short stacking energy: -177.755 Base-Backbone interact. energy: -1.248 local terms energy: -163.978683 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -528.337591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.337591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.343153 (E_RNA) where: Base-Base interactions energy: -378.810 where: short stacking energy: -180.863 Base-Backbone interact. energy: -0.125 local terms energy: -149.407319 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -52.004 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: 223 Temperature: 1.200000 Total energy: -438.216251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.216251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.337036 (E_RNA) where: Base-Base interactions energy: -285.861 where: short stacking energy: -132.937 Base-Backbone interact. energy: -1.382 local terms energy: -151.094596 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -37.459 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -31.640 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -472.775604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.775604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.280879 (E_RNA) where: Base-Base interactions energy: -317.358 where: short stacking energy: -158.357 Base-Backbone interact. energy: -0.476 local terms energy: -155.447478 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -47.087 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -337.702888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.702888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.797431 (E_RNA) where: Base-Base interactions energy: -208.022 where: short stacking energy: -113.216 Base-Backbone interact. energy: -1.407 local terms energy: -129.368126 where: bonds (distance) C4'-P energy: -32.770 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -32.456 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -346.402448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.402448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.411722 (E_RNA) where: Base-Base interactions energy: -216.160 where: short stacking energy: -93.895 Base-Backbone interact. energy: -0.910 local terms energy: -129.341374 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -34.197 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -24.576 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -632.506719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.506719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.541804 (E_RNA) where: Base-Base interactions energy: -446.240 where: short stacking energy: -200.968 Base-Backbone interact. energy: -1.046 local terms energy: -185.255705 where: bonds (distance) C4'-P energy: -33.644 bonds (distance) P-C4' energy: -33.706 flat angles C4'-P-C4' energy: -37.212 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -55.111 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: 224 Temperature: 0.950000 Total energy: -616.726777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.726777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.743362 (E_RNA) where: Base-Base interactions energy: -432.144 where: short stacking energy: -186.148 Base-Backbone interact. energy: -1.835 local terms energy: -182.764999 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -37.648 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: -55.785 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: 224 Temperature: 1.000000 Total energy: -627.618669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.618669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.695144 (E_RNA) where: Base-Base interactions energy: -439.222 where: short stacking energy: -200.548 Base-Backbone interact. energy: -0.085 local terms energy: -188.387779 where: bonds (distance) C4'-P energy: -34.170 bonds (distance) P-C4' energy: -36.115 flat angles C4'-P-C4' energy: -39.014 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -54.505 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: 10 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -595.862550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.862550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.180925 (E_RNA) where: Base-Base interactions energy: -414.045 where: short stacking energy: -176.212 Base-Backbone interact. energy: -0.189 local terms energy: -181.947044 where: bonds (distance) C4'-P energy: -31.747 bonds (distance) P-C4' energy: -34.749 flat angles C4'-P-C4' energy: -37.796 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -54.186 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: 9 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -570.504766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.504766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.885381 (E_RNA) where: Base-Base interactions energy: -404.607 where: short stacking energy: -178.849 Base-Backbone interact. energy: -0.061 local terms energy: -166.216630 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -44.344 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -538.655751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.655751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.665956 (E_RNA) where: Base-Base interactions energy: -368.835 where: short stacking energy: -160.335 Base-Backbone interact. energy: -0.554 local terms energy: -169.277150 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -36.733 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -47.403 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -463.599182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.599182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.767246 (E_RNA) where: Base-Base interactions energy: -318.205 where: short stacking energy: -135.563 Base-Backbone interact. energy: -1.908 local terms energy: -143.654173 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -37.332 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -398.231674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.231674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.417648 (E_RNA) where: Base-Base interactions energy: -258.564 where: short stacking energy: -120.840 Base-Backbone interact. energy: -1.182 local terms energy: -138.670954 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -27.847 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -357.835535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.835535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.882647 (E_RNA) where: Base-Base interactions energy: -219.689 where: short stacking energy: -108.888 Base-Backbone interact. energy: -0.134 local terms energy: -138.059749 where: bonds (distance) C4'-P energy: -33.489 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -28.701 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: 7 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -320.478628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.478628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.787536 (E_RNA) where: Base-Base interactions energy: -187.324 where: short stacking energy: -91.394 Base-Backbone interact. energy: 2.124 local terms energy: -135.586897 where: bonds (distance) C4'-P energy: -31.363 bonds (distance) P-C4' energy: -33.459 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -25.825 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: 1, replica: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -630.656927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.656927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.714660 (E_RNA) where: Base-Base interactions energy: -440.170 where: short stacking energy: -202.545 Base-Backbone interact. energy: -0.052 local terms energy: -190.493236 where: bonds (distance) C4'-P energy: -34.291 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -42.387 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -56.000 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -623.183382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.183382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.286259 (E_RNA) where: Base-Base interactions energy: -438.278 where: short stacking energy: -201.461 Base-Backbone interact. energy: -0.800 local terms energy: -184.208094 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -33.379 flat angles C4'-P-C4' energy: -39.069 flat angles P-C4'-P energy: -29.110 tors. eta vs tors. theta energy: -55.027 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -623.091908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.091908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.103629 (E_RNA) where: Base-Base interactions energy: -439.479 where: short stacking energy: -193.817 Base-Backbone interact. energy: -1.974 local terms energy: -181.650952 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -33.946 flat angles C4'-P-C4' energy: -37.004 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -54.839 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -596.464665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.464665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.522917 (E_RNA) where: Base-Base interactions energy: -410.757 where: short stacking energy: -183.088 Base-Backbone interact. energy: -0.780 local terms energy: -184.986262 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -36.442 flat angles C4'-P-C4' energy: -39.301 flat angles P-C4'-P energy: -27.836 tors. eta vs tors. theta energy: -52.019 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: 9 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -593.119281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.119281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.252011 (E_RNA) where: Base-Base interactions energy: -419.513 where: short stacking energy: -180.615 Base-Backbone interact. energy: -0.296 local terms energy: -173.442813 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -36.081 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -51.677 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: 3 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -547.862725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.862725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.864315 (E_RNA) where: Base-Base interactions energy: -388.424 where: short stacking energy: -167.048 Base-Backbone interact. energy: -0.185 local terms energy: -159.255287 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -49.865 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: 2 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -490.520341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.520341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.531475 (E_RNA) where: Base-Base interactions energy: -354.271 where: short stacking energy: -146.462 Base-Backbone interact. energy: 0.115 local terms energy: -136.376005 where: bonds (distance) C4'-P energy: -30.128 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -31.272 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: 225 Temperature: 1.250000 Total energy: -422.652326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.652326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.694045 (E_RNA) where: Base-Base interactions energy: -278.402 where: short stacking energy: -109.672 Base-Backbone interact. energy: -0.284 local terms energy: -144.007438 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -32.296 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: 8 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -348.843018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.843018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.869865 (E_RNA) where: Base-Base interactions energy: -215.235 where: short stacking energy: -113.719 Base-Backbone interact. energy: -0.660 local terms energy: -132.974196 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -20.004 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -322.313854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.313854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.453553 (E_RNA) where: Base-Base interactions energy: -203.111 where: short stacking energy: -109.298 Base-Backbone interact. energy: -0.085 local terms energy: -119.258007 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -33.162 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -21.686 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: 1, replica: 1 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -649.142804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.142804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.191771 (E_RNA) where: Base-Base interactions energy: -458.191 where: short stacking energy: -206.107 Base-Backbone interact. energy: -1.337 local terms energy: -189.663115 where: bonds (distance) C4'-P energy: -35.125 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -40.017 flat angles P-C4'-P energy: -29.052 tors. eta vs tors. theta energy: -53.547 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -619.370272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.370272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.467659 (E_RNA) where: Base-Base interactions energy: -434.158 where: short stacking energy: -187.969 Base-Backbone interact. energy: -0.016 local terms energy: -185.293799 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -34.132 flat angles C4'-P-C4' energy: -38.039 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -51.670 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: 6 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -605.271622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.271622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.366716 (E_RNA) where: Base-Base interactions energy: -422.384 where: short stacking energy: -191.470 Base-Backbone interact. energy: -0.284 local terms energy: -182.698787 where: bonds (distance) C4'-P energy: -29.863 bonds (distance) P-C4' energy: -38.246 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -51.664 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -605.137695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.137695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.139237 (E_RNA) where: Base-Base interactions energy: -417.718 where: short stacking energy: -192.093 Base-Backbone interact. energy: -0.187 local terms energy: -187.234817 where: bonds (distance) C4'-P energy: -35.867 bonds (distance) P-C4' energy: -34.208 flat angles C4'-P-C4' energy: -42.143 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -50.033 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: 9 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -589.964846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.964846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.109974 (E_RNA) where: Base-Base interactions energy: -412.141 where: short stacking energy: -182.331 Base-Backbone interact. energy: -2.101 local terms energy: -175.868655 where: bonds (distance) C4'-P energy: -35.502 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -36.502 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -49.477 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: 3 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -537.156770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.156770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.371854 (E_RNA) where: Base-Base interactions energy: -379.134 where: short stacking energy: -176.678 Base-Backbone interact. energy: -0.359 local terms energy: -157.879024 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -47.798 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: 226 Temperature: 1.200000 Total energy: -460.380329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.380329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.154298 (E_RNA) where: Base-Base interactions energy: -302.926 where: short stacking energy: -149.089 Base-Backbone interact. energy: 0.185 local terms energy: -158.413058 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -40.761 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -418.980379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.980379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.063893 (E_RNA) where: Base-Base interactions energy: -293.865 where: short stacking energy: -137.782 Base-Backbone interact. energy: -0.122 local terms energy: -125.077581 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -34.046 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -356.057797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.057797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.517467 (E_RNA) where: Base-Base interactions energy: -222.212 where: short stacking energy: -114.466 Base-Backbone interact. energy: -0.294 local terms energy: -134.011279 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -29.376 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -296.559999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.559999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.772893 (E_RNA) where: Base-Base interactions energy: -180.455 where: short stacking energy: -87.769 Base-Backbone interact. energy: 3.212 local terms energy: -119.529698 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -16.930 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -632.550684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.550684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.561086 (E_RNA) where: Base-Base interactions energy: -441.956 where: short stacking energy: -195.377 Base-Backbone interact. energy: 0.611 local terms energy: -191.215946 where: bonds (distance) C4'-P energy: -35.801 bonds (distance) P-C4' energy: -39.609 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -29.608 tors. eta vs tors. theta energy: -52.217 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: 227 Temperature: 0.950000 Total energy: -622.844388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.844388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.984281 (E_RNA) where: Base-Base interactions energy: -439.776 where: short stacking energy: -196.257 Base-Backbone interact. energy: -0.018 local terms energy: -183.189431 where: bonds (distance) C4'-P energy: -32.180 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -36.967 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -53.719 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: 4 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -605.583959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.583959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.709504 (E_RNA) where: Base-Base interactions energy: -417.880 where: short stacking energy: -188.354 Base-Backbone interact. energy: -1.166 local terms energy: -186.663529 where: bonds (distance) C4'-P energy: -33.744 bonds (distance) P-C4' energy: -36.483 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -55.887 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: 10 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -604.918385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.918385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.992544 (E_RNA) where: Base-Base interactions energy: -432.116 where: short stacking energy: -185.195 Base-Backbone interact. energy: -0.266 local terms energy: -172.611184 where: bonds (distance) C4'-P energy: -33.146 bonds (distance) P-C4' energy: -33.361 flat angles C4'-P-C4' energy: -36.060 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -45.930 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -594.491040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.491040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.547610 (E_RNA) where: Base-Base interactions energy: -419.087 where: short stacking energy: -185.266 Base-Backbone interact. energy: -0.164 local terms energy: -175.296427 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -39.065 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -53.907 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -462.259919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.259919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.558945 (E_RNA) where: Base-Base interactions energy: -316.856 where: short stacking energy: -138.027 Base-Backbone interact. energy: 0.714 local terms energy: -146.417312 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -34.050 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: 7, replica: 3 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -426.280044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.280044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.352965 (E_RNA) where: Base-Base interactions energy: -291.725 where: short stacking energy: -146.594 Base-Backbone interact. energy: -0.590 local terms energy: -134.038568 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -32.543 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -430.620217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.620217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.852096 (E_RNA) where: Base-Base interactions energy: -288.413 where: short stacking energy: -116.017 Base-Backbone interact. energy: -0.318 local terms energy: -142.120904 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -31.158 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: 227 Temperature: 1.300000 Total energy: -328.295333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.295333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.570028 (E_RNA) where: Base-Base interactions energy: -220.008 where: short stacking energy: -103.504 Base-Backbone interact. energy: 0.821 local terms energy: -109.382612 where: bonds (distance) C4'-P energy: -13.637 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -19.797 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: 7 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -330.386667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.386667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.868114 (E_RNA) where: Base-Base interactions energy: -212.172 where: short stacking energy: -98.336 Base-Backbone interact. energy: 0.866 local terms energy: -119.561458 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -22.709 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -634.844417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.844417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.047527 (E_RNA) where: Base-Base interactions energy: -450.158 where: short stacking energy: -192.843 Base-Backbone interact. energy: -1.159 local terms energy: -183.730252 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -38.767 flat angles C4'-P-C4' energy: -36.635 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -55.181 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -613.735463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.735463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.986544 (E_RNA) where: Base-Base interactions energy: -429.229 where: short stacking energy: -193.553 Base-Backbone interact. energy: -0.327 local terms energy: -184.431200 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -38.965 flat angles C4'-P-C4' energy: -39.547 flat angles P-C4'-P energy: -28.321 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -603.562325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.562325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.657661 (E_RNA) where: Base-Base interactions energy: -428.422 where: short stacking energy: -186.074 Base-Backbone interact. energy: -0.372 local terms energy: -174.863559 where: bonds (distance) C4'-P energy: -30.543 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -55.316 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -597.634759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.634759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.749909 (E_RNA) where: Base-Base interactions energy: -424.346 where: short stacking energy: -184.349 Base-Backbone interact. energy: -1.184 local terms energy: -172.220031 where: bonds (distance) C4'-P energy: -30.948 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -52.162 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: 9 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -583.693244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.693244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.739271 (E_RNA) where: Base-Base interactions energy: -413.157 where: short stacking energy: -181.654 Base-Backbone interact. energy: -0.110 local terms energy: -170.471804 where: bonds (distance) C4'-P energy: -36.147 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -28.958 tors. eta vs tors. theta energy: -53.686 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -444.163350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.163350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.294303 (E_RNA) where: Base-Base interactions energy: -298.162 where: short stacking energy: -142.705 Base-Backbone interact. energy: -0.336 local terms energy: -145.795638 where: bonds (distance) C4'-P energy: -18.391 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -35.128 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -33.650 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -443.336409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.336409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.628116 (E_RNA) where: Base-Base interactions energy: -300.212 where: short stacking energy: -142.363 Base-Backbone interact. energy: -1.838 local terms energy: -141.577453 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -35.255 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -36.998 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: 3 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -465.222336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.222336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.255354 (E_RNA) where: Base-Base interactions energy: -310.688 where: short stacking energy: -154.355 Base-Backbone interact. energy: -0.601 local terms energy: -153.966332 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -45.132 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -339.143031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.143031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.190535 (E_RNA) where: Base-Base interactions energy: -214.539 where: short stacking energy: -101.801 Base-Backbone interact. energy: -0.759 local terms energy: -123.893008 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -9.692 tors. eta vs tors. theta energy: -28.028 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -333.256812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.256812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.689073 (E_RNA) where: Base-Base interactions energy: -216.244 where: short stacking energy: -100.533 Base-Backbone interact. energy: -1.675 local terms energy: -115.769676 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -20.475 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -636.347379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.347379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.412768 (E_RNA) where: Base-Base interactions energy: -448.976 where: short stacking energy: -195.553 Base-Backbone interact. energy: -0.500 local terms energy: -186.936661 where: bonds (distance) C4'-P energy: -34.333 bonds (distance) P-C4' energy: -32.761 flat angles C4'-P-C4' energy: -37.560 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -55.529 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: 229 Temperature: 0.950000 Total energy: -623.868295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.868295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.899884 (E_RNA) where: Base-Base interactions energy: -436.246 where: short stacking energy: -191.578 Base-Backbone interact. energy: -0.248 local terms energy: -187.405311 where: bonds (distance) C4'-P energy: -33.127 bonds (distance) P-C4' energy: -36.481 flat angles C4'-P-C4' energy: -39.785 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -51.757 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -594.277260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.277260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.301115 (E_RNA) where: Base-Base interactions energy: -421.367 where: short stacking energy: -180.008 Base-Backbone interact. energy: -0.281 local terms energy: -172.653357 where: bonds (distance) C4'-P energy: -30.245 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -36.926 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -586.775805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.775805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.782366 (E_RNA) where: Base-Base interactions energy: -415.099 where: short stacking energy: -181.216 Base-Backbone interact. energy: -0.004 local terms energy: -171.678819 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -34.196 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -52.554 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -583.414238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.414238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.568536 (E_RNA) where: Base-Base interactions energy: -411.877 where: short stacking energy: -187.738 Base-Backbone interact. energy: -0.041 local terms energy: -171.651079 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -36.226 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -53.973 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -438.916726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.916726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.012079 (E_RNA) where: Base-Base interactions energy: -301.494 where: short stacking energy: -142.767 Base-Backbone interact. energy: -1.450 local terms energy: -136.068168 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -31.847 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -451.247566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.247566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.564429 (E_RNA) where: Base-Base interactions energy: -309.364 where: short stacking energy: -125.268 Base-Backbone interact. energy: -0.480 local terms energy: -141.720323 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -34.583 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -496.306021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.306021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.425189 (E_RNA) where: Base-Base interactions energy: -335.899 where: short stacking energy: -144.058 Base-Backbone interact. energy: -0.109 local terms energy: -160.417319 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -35.351 flat angles C4'-P-C4' energy: -36.167 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -335.872318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.872318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.906955 (E_RNA) where: Base-Base interactions energy: -217.521 where: short stacking energy: -99.496 Base-Backbone interact. energy: -0.303 local terms energy: -118.082586 where: bonds (distance) C4'-P energy: -30.464 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -17.803 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: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -329.151393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.151393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.421952 (E_RNA) where: Base-Base interactions energy: -212.463 where: short stacking energy: -93.877 Base-Backbone interact. energy: 1.978 local terms energy: -118.936250 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -16.877 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: 4 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -628.497347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.497347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.635398 (E_RNA) where: Base-Base interactions energy: -448.333 where: short stacking energy: -200.561 Base-Backbone interact. energy: -0.204 local terms energy: -180.097999 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -31.984 flat angles C4'-P-C4' energy: -41.766 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -51.275 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -623.081124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.081124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.092870 (E_RNA) where: Base-Base interactions energy: -449.203 where: short stacking energy: -192.178 Base-Backbone interact. energy: -0.553 local terms energy: -173.336317 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -33.894 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -52.423 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: 230 Temperature: 1.000000 Total energy: -594.848102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.848102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.965587 (E_RNA) where: Base-Base interactions energy: -430.312 where: short stacking energy: -180.089 Base-Backbone interact. energy: -0.529 local terms energy: -164.124975 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -39.988 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -51.079 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: 10 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -594.170031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.170031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.235287 (E_RNA) where: Base-Base interactions energy: -420.532 where: short stacking energy: -195.275 Base-Backbone interact. energy: -0.481 local terms energy: -173.223116 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -30.144 tors. eta vs tors. theta energy: -52.709 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -571.379412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.379412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.704861 (E_RNA) where: Base-Base interactions energy: -404.213 where: short stacking energy: -174.924 Base-Backbone interact. energy: -0.834 local terms energy: -166.657160 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -37.302 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -53.321 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -440.306925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.306925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.464082 (E_RNA) where: Base-Base interactions energy: -312.474 where: short stacking energy: -145.040 Base-Backbone interact. energy: 2.876 local terms energy: -130.866418 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -34.007 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: 3 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -526.267845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.267845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.710208 (E_RNA) where: Base-Base interactions energy: -365.250 where: short stacking energy: -161.580 Base-Backbone interact. energy: -0.075 local terms energy: -161.384406 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -33.494 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -49.562 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: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -439.985300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.985300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.158723 (E_RNA) where: Base-Base interactions energy: -286.793 where: short stacking energy: -130.553 Base-Backbone interact. energy: -0.102 local terms energy: -153.264042 where: bonds (distance) C4'-P energy: -31.977 bonds (distance) P-C4' energy: -32.984 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -33.215 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: 7 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -318.314250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.314250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.869279 (E_RNA) where: Base-Base interactions energy: -187.267 where: short stacking energy: -101.449 Base-Backbone interact. energy: -0.182 local terms energy: -131.420666 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -27.929 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: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -308.542304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.542304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.746724 (E_RNA) where: Base-Base interactions energy: -195.254 where: short stacking energy: -97.783 Base-Backbone interact. energy: -0.195 local terms energy: -113.297888 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -8.072 tors. eta vs tors. theta energy: -22.428 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: 231 Temperature: 0.900000 Total energy: -626.317243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.317243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.351024 (E_RNA) where: Base-Base interactions energy: -442.038 where: short stacking energy: -198.051 Base-Backbone interact. energy: 0.520 local terms energy: -184.833654 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -34.011 flat angles C4'-P-C4' energy: -38.695 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -56.139 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: 231 Temperature: 0.950000 Total energy: -623.920147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.920147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.945502 (E_RNA) where: Base-Base interactions energy: -429.324 where: short stacking energy: -190.629 Base-Backbone interact. energy: -0.121 local terms energy: -194.500733 where: bonds (distance) C4'-P energy: -36.733 bonds (distance) P-C4' energy: -36.108 flat angles C4'-P-C4' energy: -41.248 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -53.444 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -610.551871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.551871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.874594 (E_RNA) where: Base-Base interactions energy: -428.222 where: short stacking energy: -189.621 Base-Backbone interact. energy: -2.026 local terms energy: -180.626999 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -37.416 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -598.269868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.269868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.428066 (E_RNA) where: Base-Base interactions energy: -425.716 where: short stacking energy: -192.913 Base-Backbone interact. energy: -0.107 local terms energy: -172.604526 where: bonds (distance) C4'-P energy: -31.395 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -36.035 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -53.445 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -596.275394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.275394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.275394 (E_RNA) where: Base-Base interactions energy: -425.985 where: short stacking energy: -181.669 Base-Backbone interact. energy: -0.892 local terms energy: -169.397973 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -35.531 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -53.227 Dist. restrs. and SS energy: 0.000 (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: 231 Temperature: 1.150000 Total energy: -544.088365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.088365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.315696 (E_RNA) where: Base-Base interactions energy: -381.990 where: short stacking energy: -171.381 Base-Backbone interact. energy: 0.078 local terms energy: -162.403501 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -36.774 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -44.205 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: 231 Temperature: 1.200000 Total energy: -453.143824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.143824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.425341 (E_RNA) where: Base-Base interactions energy: -303.218 where: short stacking energy: -135.030 Base-Backbone interact. energy: -0.653 local terms energy: -149.553670 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -36.396 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -30.953 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -442.713634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.713634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.127725 (E_RNA) where: Base-Base interactions energy: -298.776 where: short stacking energy: -132.969 Base-Backbone interact. energy: -0.784 local terms energy: -143.568319 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -27.629 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -324.832786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.832786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.140520 (E_RNA) where: Base-Base interactions energy: -211.484 where: short stacking energy: -100.677 Base-Backbone interact. energy: -1.208 local terms energy: -112.449193 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -13.845 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -314.865823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.865823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.478249 (E_RNA) where: Base-Base interactions energy: -195.594 where: short stacking energy: -102.327 Base-Backbone interact. energy: -0.099 local terms energy: -119.785317 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -35.883 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -20.300 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -637.010743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.010743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.081189 (E_RNA) where: Base-Base interactions energy: -452.127 where: short stacking energy: -199.045 Base-Backbone interact. energy: 0.036 local terms energy: -184.990207 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -39.138 flat angles P-C4'-P energy: -32.370 tors. eta vs tors. theta energy: -56.184 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -622.428986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.428986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.679713 (E_RNA) where: Base-Base interactions energy: -444.849 where: short stacking energy: -192.284 Base-Backbone interact. energy: -0.249 local terms energy: -177.581285 where: bonds (distance) C4'-P energy: -33.589 bonds (distance) P-C4' energy: -36.344 flat angles C4'-P-C4' energy: -39.673 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -50.693 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -612.886089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.886089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.978140 (E_RNA) where: Base-Base interactions energy: -431.678 where: short stacking energy: -192.473 Base-Backbone interact. energy: -0.575 local terms energy: -180.726028 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -32.594 flat angles C4'-P-C4' energy: -38.522 flat angles P-C4'-P energy: -29.124 tors. eta vs tors. theta energy: -52.303 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: 10 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -616.592206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.592206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.664470 (E_RNA) where: Base-Base interactions energy: -430.558 where: short stacking energy: -192.933 Base-Backbone interact. energy: -0.680 local terms energy: -185.426636 where: bonds (distance) C4'-P energy: -30.542 bonds (distance) P-C4' energy: -34.497 flat angles C4'-P-C4' energy: -35.298 flat angles P-C4'-P energy: -29.137 tors. eta vs tors. theta energy: -55.952 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -589.681604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.681604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.786718 (E_RNA) where: Base-Base interactions energy: -413.778 where: short stacking energy: -188.553 Base-Backbone interact. energy: -0.991 local terms energy: -175.017857 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -36.836 flat angles C4'-P-C4' energy: -35.847 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -54.056 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -514.834120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.834120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.090314 (E_RNA) where: Base-Base interactions energy: -356.472 where: short stacking energy: -158.084 Base-Backbone interact. energy: 1.235 local terms energy: -159.853175 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -37.213 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -42.984 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: 2 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -440.774852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.774852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.830749 (E_RNA) where: Base-Base interactions energy: -293.410 where: short stacking energy: -136.920 Base-Backbone interact. energy: -0.167 local terms energy: -147.253762 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -35.972 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -437.604265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.604265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.674399 (E_RNA) where: Base-Base interactions energy: -284.199 where: short stacking energy: -124.730 Base-Backbone interact. energy: -1.691 local terms energy: -151.784009 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -33.652 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -36.470 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -331.988705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.988705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.301652 (E_RNA) where: Base-Base interactions energy: -213.612 where: short stacking energy: -114.079 Base-Backbone interact. energy: -1.006 local terms energy: -117.683667 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -18.725 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: 8 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -300.873240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.873240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.978866 (E_RNA) where: Base-Base interactions energy: -187.184 where: short stacking energy: -87.409 Base-Backbone interact. energy: -0.902 local terms energy: -112.892415 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -13.014 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: 233 Temperature: 0.900000 Total energy: -638.075744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.075744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.124410 (E_RNA) where: Base-Base interactions energy: -452.472 where: short stacking energy: -202.577 Base-Backbone interact. energy: -0.015 local terms energy: -185.637657 where: bonds (distance) C4'-P energy: -33.058 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -41.635 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -55.898 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: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -612.801732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.801732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.921882 (E_RNA) where: Base-Base interactions energy: -430.017 where: short stacking energy: -197.664 Base-Backbone interact. energy: 0.201 local terms energy: -183.106114 where: bonds (distance) C4'-P energy: -32.085 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -39.199 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -55.544 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -610.648794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.648794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.999281 (E_RNA) where: Base-Base interactions energy: -430.310 where: short stacking energy: -182.997 Base-Backbone interact. energy: -0.005 local terms energy: -180.684411 where: bonds (distance) C4'-P energy: -31.296 bonds (distance) P-C4' energy: -35.883 flat angles C4'-P-C4' energy: -36.752 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -594.340167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.340167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.478848 (E_RNA) where: Base-Base interactions energy: -414.710 where: short stacking energy: -173.859 Base-Backbone interact. energy: -0.610 local terms energy: -179.159371 where: bonds (distance) C4'-P energy: -33.979 bonds (distance) P-C4' energy: -34.001 flat angles C4'-P-C4' energy: -37.036 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -51.151 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -591.910097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.910097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.965711 (E_RNA) where: Base-Base interactions energy: -412.851 where: short stacking energy: -185.643 Base-Backbone interact. energy: -0.317 local terms energy: -178.797570 where: bonds (distance) C4'-P energy: -33.400 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -40.233 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -51.547 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: 233 Temperature: 1.150000 Total energy: -550.728900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.728900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.859139 (E_RNA) where: Base-Base interactions energy: -382.716 where: short stacking energy: -179.043 Base-Backbone interact. energy: -1.029 local terms energy: -167.113412 where: bonds (distance) C4'-P energy: -32.252 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -35.551 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -49.521 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: 233 Temperature: 1.200000 Total energy: -447.168650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.168650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.560626 (E_RNA) where: Base-Base interactions energy: -309.997 where: short stacking energy: -143.034 Base-Backbone interact. energy: -0.175 local terms energy: -137.387737 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -37.267 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -407.175056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.175056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.290530 (E_RNA) where: Base-Base interactions energy: -275.676 where: short stacking energy: -130.950 Base-Backbone interact. energy: -0.548 local terms energy: -131.066472 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -31.744 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: 7 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -340.531535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.531535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.651148 (E_RNA) where: Base-Base interactions energy: -224.419 where: short stacking energy: -101.194 Base-Backbone interact. energy: 0.782 local terms energy: -117.013760 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -18.633 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -17.704 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: 233 Temperature: 1.350000 Total energy: -304.492326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.492326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.565238 (E_RNA) where: Base-Base interactions energy: -192.422 where: short stacking energy: -97.500 Base-Backbone interact. energy: -1.288 local terms energy: -110.855542 where: bonds (distance) C4'-P energy: -33.267 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -10.545 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: 234 Temperature: 0.900000 Total energy: -629.129683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.129683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.221380 (E_RNA) where: Base-Base interactions energy: -443.333 where: short stacking energy: -198.440 Base-Backbone interact. energy: -0.193 local terms energy: -185.695323 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -36.006 flat angles C4'-P-C4' energy: -40.221 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -54.702 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: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -619.888527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.888527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.163396 (E_RNA) where: Base-Base interactions energy: -438.821 where: short stacking energy: -195.541 Base-Backbone interact. energy: -0.419 local terms energy: -180.923412 where: bonds (distance) C4'-P energy: -30.919 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -36.743 flat angles P-C4'-P energy: -29.323 tors. eta vs tors. theta energy: -53.409 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: 1 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -616.212278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.212278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.426178 (E_RNA) where: Base-Base interactions energy: -440.994 where: short stacking energy: -189.411 Base-Backbone interact. energy: -0.513 local terms energy: -174.919640 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -32.898 flat angles C4'-P-C4' energy: -35.148 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -51.445 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -601.642311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.642311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.748768 (E_RNA) where: Base-Base interactions energy: -421.916 where: short stacking energy: -173.075 Base-Backbone interact. energy: -0.558 local terms energy: -179.274793 where: bonds (distance) C4'-P energy: -34.568 bonds (distance) P-C4' energy: -34.246 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -595.971995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.971995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.976649 (E_RNA) where: Base-Base interactions energy: -411.503 where: short stacking energy: -183.597 Base-Backbone interact. energy: -1.160 local terms energy: -183.313444 where: bonds (distance) C4'-P energy: -31.830 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -38.927 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -54.418 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: 3 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -553.070765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.070765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.070765 (E_RNA) where: Base-Base interactions energy: -381.526 where: short stacking energy: -179.321 Base-Backbone interact. energy: -0.005 local terms energy: -171.539340 where: bonds (distance) C4'-P energy: -33.724 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -36.846 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -51.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -475.997420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.997420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.545141 (E_RNA) where: Base-Base interactions energy: -323.917 where: short stacking energy: -146.554 Base-Backbone interact. energy: -0.165 local terms energy: -152.463250 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -32.670 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -41.165 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: 5 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -380.614884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.614884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.698997 (E_RNA) where: Base-Base interactions energy: -247.813 where: short stacking energy: -125.995 Base-Backbone interact. energy: -0.551 local terms energy: -132.334481 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -23.706 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -316.068483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.068483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.153999 (E_RNA) where: Base-Base interactions energy: -184.451 where: short stacking energy: -95.375 Base-Backbone interact. energy: 0.544 local terms energy: -132.247388 where: bonds (distance) C4'-P energy: -33.800 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -24.942 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: 7 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -329.726985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.726985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.102372 (E_RNA) where: Base-Base interactions energy: -219.069 where: short stacking energy: -107.823 Base-Backbone interact. energy: -0.936 local terms energy: -110.097154 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -5.029 tors. eta vs tors. theta energy: -29.129 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: 1, replica: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -624.886663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.886663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.980464 (E_RNA) where: Base-Base interactions energy: -429.528 where: short stacking energy: -189.013 Base-Backbone interact. energy: -0.242 local terms energy: -195.210773 where: bonds (distance) C4'-P energy: -39.607 bonds (distance) P-C4' energy: -33.344 flat angles C4'-P-C4' energy: -37.330 flat angles P-C4'-P energy: -28.236 tors. eta vs tors. theta energy: -56.693 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: 235 Temperature: 0.950000 Total energy: -613.605807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.605807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.743758 (E_RNA) where: Base-Base interactions energy: -425.593 where: short stacking energy: -186.746 Base-Backbone interact. energy: -0.916 local terms energy: -187.234596 where: bonds (distance) C4'-P energy: -33.007 bonds (distance) P-C4' energy: -32.966 flat angles C4'-P-C4' energy: -37.384 flat angles P-C4'-P energy: -29.801 tors. eta vs tors. theta energy: -54.077 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -612.771123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.771123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.771123 (E_RNA) where: Base-Base interactions energy: -438.606 where: short stacking energy: -186.129 Base-Backbone interact. energy: -0.004 local terms energy: -174.161343 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -33.242 flat angles C4'-P-C4' energy: -38.229 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -53.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -583.166570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.166570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.247355 (E_RNA) where: Base-Base interactions energy: -413.460 where: short stacking energy: -186.538 Base-Backbone interact. energy: -0.485 local terms energy: -169.302341 where: bonds (distance) C4'-P energy: -33.047 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -37.375 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -51.764 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -588.372967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.372967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.738383 (E_RNA) where: Base-Base interactions energy: -422.058 where: short stacking energy: -182.003 Base-Backbone interact. energy: -0.711 local terms energy: -165.969273 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -28.507 tors. eta vs tors. theta energy: -49.721 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: 3 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -554.357011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.357011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.939444 (E_RNA) where: Base-Base interactions energy: -380.846 where: short stacking energy: -169.266 Base-Backbone interact. energy: -0.401 local terms energy: -173.692752 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -32.533 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -435.771705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.771705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.858566 (E_RNA) where: Base-Base interactions energy: -290.794 where: short stacking energy: -139.826 Base-Backbone interact. energy: -0.703 local terms energy: -144.361429 where: bonds (distance) C4'-P energy: -33.995 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -36.852 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -340.061862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.061862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.117866 (E_RNA) where: Base-Base interactions energy: -200.835 where: short stacking energy: -97.807 Base-Backbone interact. energy: -0.349 local terms energy: -138.934269 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -33.248 flat angles C4'-P-C4' energy: -38.975 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -17.732 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: 235 Temperature: 1.300000 Total energy: -356.284537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.284537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.666070 (E_RNA) where: Base-Base interactions energy: -222.077 where: short stacking energy: -113.797 Base-Backbone interact. energy: -0.739 local terms energy: -133.850296 where: bonds (distance) C4'-P energy: -32.405 bonds (distance) P-C4' energy: -34.373 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -25.891 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -297.667526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.667526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.855184 (E_RNA) where: Base-Base interactions energy: -176.251 where: short stacking energy: -83.602 Base-Backbone interact. energy: -0.368 local terms energy: -121.235982 where: bonds (distance) C4'-P energy: -29.776 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -13.997 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -627.118118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.118118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.266906 (E_RNA) where: Base-Base interactions energy: -439.172 where: short stacking energy: -190.718 Base-Backbone interact. energy: -0.730 local terms energy: -187.364901 where: bonds (distance) C4'-P energy: -33.961 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -39.993 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -55.329 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -623.409784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.409784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.518663 (E_RNA) where: Base-Base interactions energy: -441.836 where: short stacking energy: -192.033 Base-Backbone interact. energy: -0.240 local terms energy: -181.443123 where: bonds (distance) C4'-P energy: -33.217 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -38.047 flat angles P-C4'-P energy: -30.145 tors. eta vs tors. theta energy: -52.779 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: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -603.140015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.140015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.163220 (E_RNA) where: Base-Base interactions energy: -425.418 where: short stacking energy: -186.746 Base-Backbone interact. energy: -0.325 local terms energy: -177.420809 where: bonds (distance) C4'-P energy: -31.375 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -36.075 flat angles P-C4'-P energy: -30.507 tors. eta vs tors. theta energy: -53.134 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: 1 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -588.531496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.531496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.567642 (E_RNA) where: Base-Base interactions energy: -417.487 where: short stacking energy: -184.973 Base-Backbone interact. energy: -0.176 local terms energy: -170.904628 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -38.646 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -30.446 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -585.748774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.748774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.110912 (E_RNA) where: Base-Base interactions energy: -416.333 where: short stacking energy: -184.733 Base-Backbone interact. energy: -0.250 local terms energy: -169.528317 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -38.406 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -564.733428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.733428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.127272 (E_RNA) where: Base-Base interactions energy: -392.390 where: short stacking energy: -187.375 Base-Backbone interact. energy: -0.149 local terms energy: -172.588990 where: bonds (distance) C4'-P energy: -31.752 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -56.689 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: 7, replica: 2 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -448.271236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.271236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.399523 (E_RNA) where: Base-Base interactions energy: -286.924 where: short stacking energy: -135.001 Base-Backbone interact. energy: -2.606 local terms energy: -158.869564 where: bonds (distance) C4'-P energy: -34.431 bonds (distance) P-C4' energy: -36.791 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -36.753 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -340.908781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.908781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.122705 (E_RNA) where: Base-Base interactions energy: -218.317 where: short stacking energy: -107.782 Base-Backbone interact. energy: -0.886 local terms energy: -121.919501 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -21.903 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -344.688098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.688098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.013652 (E_RNA) where: Base-Base interactions energy: -209.594 where: short stacking energy: -115.683 Base-Backbone interact. energy: -0.339 local terms energy: -135.081009 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -28.787 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: 7 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -309.654224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.654224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.219157 (E_RNA) where: Base-Base interactions energy: -186.901 where: short stacking energy: -90.014 Base-Backbone interact. energy: 0.797 local terms energy: -124.115111 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -17.755 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: 1, replica: 4 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -625.799210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.799210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.891742 (E_RNA) where: Base-Base interactions energy: -437.808 where: short stacking energy: -196.972 Base-Backbone interact. energy: -0.100 local terms energy: -187.984081 where: bonds (distance) C4'-P energy: -33.646 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -37.771 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -55.894 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: 10 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -615.080696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.080696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.145274 (E_RNA) where: Base-Base interactions energy: -431.473 where: short stacking energy: -189.428 Base-Backbone interact. energy: -1.048 local terms energy: -182.623724 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -36.922 flat angles C4'-P-C4' energy: -39.506 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -629.657649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.657649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.788267 (E_RNA) where: Base-Base interactions energy: -453.153 where: short stacking energy: -200.422 Base-Backbone interact. energy: 0.897 local terms energy: -177.532827 where: bonds (distance) C4'-P energy: -30.099 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -36.284 flat angles P-C4'-P energy: -29.385 tors. eta vs tors. theta energy: -53.283 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: 9 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -605.594516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.594516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.605663 (E_RNA) where: Base-Base interactions energy: -431.773 where: short stacking energy: -192.985 Base-Backbone interact. energy: -1.153 local terms energy: -172.679297 where: bonds (distance) C4'-P energy: -34.130 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -52.237 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: 1 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -590.163714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.163714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.315733 (E_RNA) where: Base-Base interactions energy: -403.041 where: short stacking energy: -171.858 Base-Backbone interact. energy: -0.767 local terms energy: -186.507487 where: bonds (distance) C4'-P energy: -33.755 bonds (distance) P-C4' energy: -34.255 flat angles C4'-P-C4' energy: -40.392 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -52.570 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -556.726636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.726636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.912408 (E_RNA) where: Base-Base interactions energy: -385.721 where: short stacking energy: -177.204 Base-Backbone interact. energy: -0.047 local terms energy: -171.144639 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -33.534 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -52.593 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -477.086032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.086032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.468098 (E_RNA) where: Base-Base interactions energy: -330.554 where: short stacking energy: -141.832 Base-Backbone interact. energy: -0.504 local terms energy: -146.409609 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -39.021 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -342.690879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.690879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.731481 (E_RNA) where: Base-Base interactions energy: -216.459 where: short stacking energy: -101.435 Base-Backbone interact. energy: -0.365 local terms energy: -125.908061 where: bonds (distance) C4'-P energy: -33.658 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -17.118 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: 9, replica: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -331.321154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.321154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.590227 (E_RNA) where: Base-Base interactions energy: -213.408 where: short stacking energy: -101.400 Base-Backbone interact. energy: 1.015 local terms energy: -119.197554 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -14.338 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: 7 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -310.823734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.823734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.309176 (E_RNA) where: Base-Base interactions energy: -194.137 where: short stacking energy: -92.908 Base-Backbone interact. energy: 0.190 local terms energy: -118.361312 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -35.067 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -15.368 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -621.701634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.701634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.837932 (E_RNA) where: Base-Base interactions energy: -436.643 where: short stacking energy: -189.295 Base-Backbone interact. energy: -0.006 local terms energy: -185.188840 where: bonds (distance) C4'-P energy: -35.196 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -37.175 flat angles P-C4'-P energy: -28.331 tors. eta vs tors. theta energy: -53.471 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: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -620.291270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.291270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.392666 (E_RNA) where: Base-Base interactions energy: -427.621 where: short stacking energy: -192.533 Base-Backbone interact. energy: -0.160 local terms energy: -192.612337 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -38.834 flat angles C4'-P-C4' energy: -40.098 flat angles P-C4'-P energy: -30.060 tors. eta vs tors. theta energy: -53.768 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -611.004695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.004695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.008250 (E_RNA) where: Base-Base interactions energy: -425.794 where: short stacking energy: -177.469 Base-Backbone interact. energy: -0.155 local terms energy: -185.059010 where: bonds (distance) C4'-P energy: -33.015 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -37.647 flat angles P-C4'-P energy: -27.845 tors. eta vs tors. theta energy: -55.834 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: 9 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -595.122177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.122177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.287357 (E_RNA) where: Base-Base interactions energy: -411.979 where: short stacking energy: -185.154 Base-Backbone interact. energy: -1.434 local terms energy: -181.874322 where: bonds (distance) C4'-P energy: -31.049 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -38.053 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -54.256 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -586.185912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.185912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.336371 (E_RNA) where: Base-Base interactions energy: -417.312 where: short stacking energy: -192.432 Base-Backbone interact. energy: -0.293 local terms energy: -168.731063 where: bonds (distance) C4'-P energy: -30.732 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -55.069 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: 238 Temperature: 1.150000 Total energy: -569.450570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.450570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.480591 (E_RNA) where: Base-Base interactions energy: -398.193 where: short stacking energy: -179.376 Base-Backbone interact. energy: 0.084 local terms energy: -171.371913 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: -53.939 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -516.804551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.804551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.845099 (E_RNA) where: Base-Base interactions energy: -352.746 where: short stacking energy: -152.101 Base-Backbone interact. energy: 0.117 local terms energy: -164.216515 where: bonds (distance) C4'-P energy: -32.610 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -41.636 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -355.262092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.262092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.464392 (E_RNA) where: Base-Base interactions energy: -232.866 where: short stacking energy: -115.379 Base-Backbone interact. energy: 0.127 local terms energy: -122.725174 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -24.414 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: 7 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -316.515134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.515134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.708610 (E_RNA) where: Base-Base interactions energy: -201.325 where: short stacking energy: -81.703 Base-Backbone interact. energy: -0.325 local terms energy: -115.058080 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -12.533 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: 238 Temperature: 1.350000 Total energy: -311.504454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.504454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.644957 (E_RNA) where: Base-Base interactions energy: -205.638 where: short stacking energy: -100.813 Base-Backbone interact. energy: -0.296 local terms energy: -105.710725 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -16.864 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: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -636.342553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.342553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.473520 (E_RNA) where: Base-Base interactions energy: -443.001 where: short stacking energy: -196.427 Base-Backbone interact. energy: -0.344 local terms energy: -193.128255 where: bonds (distance) C4'-P energy: -31.109 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -39.805 flat angles P-C4'-P energy: -34.803 tors. eta vs tors. theta energy: -54.920 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -614.496467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.496467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.586342 (E_RNA) where: Base-Base interactions energy: -425.440 where: short stacking energy: -184.974 Base-Backbone interact. energy: -0.177 local terms energy: -188.970095 where: bonds (distance) C4'-P energy: -39.779 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -35.965 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -54.558 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: 4 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -609.831786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.831786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.059536 (E_RNA) where: Base-Base interactions energy: -427.829 where: short stacking energy: -190.413 Base-Backbone interact. energy: -0.638 local terms energy: -181.592819 where: bonds (distance) C4'-P energy: -34.144 bonds (distance) P-C4' energy: -34.099 flat angles C4'-P-C4' energy: -38.793 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -49.703 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: 1 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -593.533228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.533228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.657629 (E_RNA) where: Base-Base interactions energy: -422.789 where: short stacking energy: -191.317 Base-Backbone interact. energy: -0.947 local terms energy: -169.921578 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -37.438 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -600.854200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.854200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.008046 (E_RNA) where: Base-Base interactions energy: -416.605 where: short stacking energy: -191.872 Base-Backbone interact. energy: -0.536 local terms energy: -183.867410 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -34.965 flat angles C4'-P-C4' energy: -38.799 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -55.838 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -580.482715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.482715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.579599 (E_RNA) where: Base-Base interactions energy: -401.319 where: short stacking energy: -183.327 Base-Backbone interact. energy: -0.006 local terms energy: -179.254630 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -37.325 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -54.252 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: 239 Temperature: 1.200000 Total energy: -501.502196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.502196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.561755 (E_RNA) where: Base-Base interactions energy: -344.225 where: short stacking energy: -142.600 Base-Backbone interact. energy: -0.643 local terms energy: -156.693347 where: bonds (distance) C4'-P energy: -33.566 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -45.054 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: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -365.155484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.155484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.280221 (E_RNA) where: Base-Base interactions energy: -229.428 where: short stacking energy: -106.956 Base-Backbone interact. energy: -0.469 local terms energy: -135.383302 where: bonds (distance) C4'-P energy: -34.843 bonds (distance) P-C4' energy: -16.792 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -27.075 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -322.823279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.823279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.155846 (E_RNA) where: Base-Base interactions energy: -204.206 where: short stacking energy: -91.557 Base-Backbone interact. energy: -0.913 local terms energy: -118.036866 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -12.562 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -288.451123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.451123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.810395 (E_RNA) where: Base-Base interactions energy: -177.453 where: short stacking energy: -86.115 Base-Backbone interact. energy: 0.739 local terms energy: -112.096753 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -16.692 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -621.504441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.504441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.675303 (E_RNA) where: Base-Base interactions energy: -434.462 where: short stacking energy: -192.673 Base-Backbone interact. energy: -0.577 local terms energy: -186.636626 where: bonds (distance) C4'-P energy: -35.743 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -38.782 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -55.151 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: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -639.096776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.096776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.121658 (E_RNA) where: Base-Base interactions energy: -441.664 where: short stacking energy: -193.157 Base-Backbone interact. energy: -0.292 local terms energy: -197.166516 where: bonds (distance) C4'-P energy: -37.608 bonds (distance) P-C4' energy: -34.882 flat angles C4'-P-C4' energy: -39.475 flat angles P-C4'-P energy: -28.458 tors. eta vs tors. theta energy: -56.743 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: 240 Temperature: 1.000000 Total energy: -622.580268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.580268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.687940 (E_RNA) where: Base-Base interactions energy: -438.181 where: short stacking energy: -190.623 Base-Backbone interact. energy: -0.085 local terms energy: -184.421278 where: bonds (distance) C4'-P energy: -35.938 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -37.732 flat angles P-C4'-P energy: -30.200 tors. eta vs tors. theta energy: -53.570 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: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -607.697706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.697706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.945363 (E_RNA) where: Base-Base interactions energy: -425.716 where: short stacking energy: -185.434 Base-Backbone interact. energy: -0.193 local terms energy: -182.035809 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -35.861 flat angles P-C4'-P energy: -32.858 tors. eta vs tors. theta energy: -53.239 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -600.343212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.343212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.685844 (E_RNA) where: Base-Base interactions energy: -415.267 where: short stacking energy: -192.747 Base-Backbone interact. energy: -0.534 local terms energy: -184.884659 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -35.240 flat angles C4'-P-C4' energy: -37.014 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -57.909 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: 6, replica: 3 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -567.756943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.756943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.000285 (E_RNA) where: Base-Base interactions energy: -395.384 where: short stacking energy: -178.895 Base-Backbone interact. energy: -0.001 local terms energy: -172.615044 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -36.779 flat angles P-C4'-P energy: -30.999 tors. eta vs tors. theta energy: -55.496 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -495.659548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.659548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.939448 (E_RNA) where: Base-Base interactions energy: -346.311 where: short stacking energy: -156.729 Base-Backbone interact. energy: -0.303 local terms energy: -149.325019 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -42.165 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: 8, replica: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -381.182965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.182965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.708528 (E_RNA) where: Base-Base interactions energy: -255.026 where: short stacking energy: -130.230 Base-Backbone interact. energy: -0.897 local terms energy: -125.785138 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -24.946 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -311.333882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.333882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.355344 (E_RNA) where: Base-Base interactions energy: -210.324 where: short stacking energy: -102.726 Base-Backbone interact. energy: -0.494 local terms energy: -100.536565 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -9.217 tors. eta vs tors. theta energy: -13.694 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -323.115662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.115662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.890068 (E_RNA) where: Base-Base interactions energy: -210.673 where: short stacking energy: -98.662 Base-Backbone interact. energy: 1.603 local terms energy: -114.819751 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -11.844 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -629.877156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.877156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.039369 (E_RNA) where: Base-Base interactions energy: -442.422 where: short stacking energy: -188.136 Base-Backbone interact. energy: 0.205 local terms energy: -187.823122 where: bonds (distance) C4'-P energy: -34.538 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -38.180 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -53.129 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -619.994387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.994387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.997575 (E_RNA) where: Base-Base interactions energy: -442.272 where: short stacking energy: -195.956 Base-Backbone interact. energy: -0.398 local terms energy: -177.327397 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -36.019 flat angles C4'-P-C4' energy: -36.084 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -53.819 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: 10 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -617.892992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.892992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.279497 (E_RNA) where: Base-Base interactions energy: -432.521 where: short stacking energy: -193.025 Base-Backbone interact. energy: -0.269 local terms energy: -185.489381 where: bonds (distance) C4'-P energy: -34.037 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -36.660 flat angles P-C4'-P energy: -31.889 tors. eta vs tors. theta energy: -53.421 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -608.471154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.471154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.670841 (E_RNA) where: Base-Base interactions energy: -428.034 where: short stacking energy: -187.209 Base-Backbone interact. energy: -0.445 local terms energy: -180.192295 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -38.112 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -55.705 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -608.247867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.247867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.788386 (E_RNA) where: Base-Base interactions energy: -427.731 where: short stacking energy: -191.917 Base-Backbone interact. energy: -1.041 local terms energy: -180.016169 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -39.101 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -54.120 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: 6, replica: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -509.525290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.525290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.767037 (E_RNA) where: Base-Base interactions energy: -363.574 where: short stacking energy: -159.733 Base-Backbone interact. energy: 0.352 local terms energy: -146.544792 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -41.092 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: 3 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -548.968944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.968944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.314232 (E_RNA) where: Base-Base interactions energy: -370.721 where: short stacking energy: -172.562 Base-Backbone interact. energy: -0.297 local terms energy: -178.296871 where: bonds (distance) C4'-P energy: -31.340 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -57.240 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -379.281724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.281724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.563396 (E_RNA) where: Base-Base interactions energy: -246.911 where: short stacking energy: -126.579 Base-Backbone interact. energy: -0.038 local terms energy: -132.614697 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -21.239 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -36.681 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -320.482389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.482389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.644888 (E_RNA) where: Base-Base interactions energy: -192.148 where: short stacking energy: -109.272 Base-Backbone interact. energy: -0.622 local terms energy: -127.874887 where: bonds (distance) C4'-P energy: -36.125 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -7.776 tors. eta vs tors. theta energy: -26.649 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -341.958442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.958442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.048990 (E_RNA) where: Base-Base interactions energy: -222.518 where: short stacking energy: -112.085 Base-Backbone interact. energy: 2.544 local terms energy: -122.074824 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -32.243 flat angles C4'-P-C4' energy: -14.870 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -22.409 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: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -628.588248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.588248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.729835 (E_RNA) where: Base-Base interactions energy: -437.443 where: short stacking energy: -194.714 Base-Backbone interact. energy: -0.876 local terms energy: -190.410755 where: bonds (distance) C4'-P energy: -35.159 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -40.336 flat angles P-C4'-P energy: -29.184 tors. eta vs tors. theta energy: -53.867 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -621.795111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.795111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.906262 (E_RNA) where: Base-Base interactions energy: -435.357 where: short stacking energy: -189.051 Base-Backbone interact. energy: -0.020 local terms energy: -186.529307 where: bonds (distance) C4'-P energy: -32.372 bonds (distance) P-C4' energy: -37.659 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -30.333 tors. eta vs tors. theta energy: -53.313 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: 10 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -613.845728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.845728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.845728 (E_RNA) where: Base-Base interactions energy: -428.121 where: short stacking energy: -200.488 Base-Backbone interact. energy: -0.002 local terms energy: -185.722397 where: bonds (distance) C4'-P energy: -32.000 bonds (distance) P-C4' energy: -36.322 flat angles C4'-P-C4' energy: -37.454 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -55.698 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: 4, replica: 9 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -603.054327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.054327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.515859 (E_RNA) where: Base-Base interactions energy: -418.961 where: short stacking energy: -188.830 Base-Backbone interact. energy: 1.516 local terms energy: -186.070447 where: bonds (distance) C4'-P energy: -35.679 bonds (distance) P-C4' energy: -38.767 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -51.715 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -595.763983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.763983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.871946 (E_RNA) where: Base-Base interactions energy: -423.414 where: short stacking energy: -186.454 Base-Backbone interact. energy: -0.888 local terms energy: -171.570603 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -33.469 flat angles C4'-P-C4' energy: -36.706 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -48.295 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: 2 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -516.834968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.834968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.945292 (E_RNA) where: Base-Base interactions energy: -356.649 where: short stacking energy: -158.978 Base-Backbone interact. energy: -0.036 local terms energy: -160.260241 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -33.059 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -44.722 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -552.312457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.312457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.908501 (E_RNA) where: Base-Base interactions energy: -391.666 where: short stacking energy: -182.534 Base-Backbone interact. energy: -0.370 local terms energy: -160.872322 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -54.521 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: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -373.846865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.846865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.105285 (E_RNA) where: Base-Base interactions energy: -233.170 where: short stacking energy: -107.534 Base-Backbone interact. energy: -1.258 local terms energy: -139.677719 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -29.236 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -333.786642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.786642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.568994 (E_RNA) where: Base-Base interactions energy: -213.205 where: short stacking energy: -112.690 Base-Backbone interact. energy: 0.158 local terms energy: -121.522461 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -20.650 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -304.322240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.322240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.268587 (E_RNA) where: Base-Base interactions energy: -188.427 where: short stacking energy: -101.936 Base-Backbone interact. energy: 1.222 local terms energy: -118.064025 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -28.656 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -631.638877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.638877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.647759 (E_RNA) where: Base-Base interactions energy: -436.793 where: short stacking energy: -196.474 Base-Backbone interact. energy: -1.006 local terms energy: -193.849436 where: bonds (distance) C4'-P energy: -35.260 bonds (distance) P-C4' energy: -35.061 flat angles C4'-P-C4' energy: -41.281 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -54.866 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: 10 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -635.585809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.585809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.655253 (E_RNA) where: Base-Base interactions energy: -441.284 where: short stacking energy: -200.185 Base-Backbone interact. energy: -0.630 local terms energy: -193.741053 where: bonds (distance) C4'-P energy: -33.918 bonds (distance) P-C4' energy: -36.926 flat angles C4'-P-C4' energy: -37.700 flat angles P-C4'-P energy: -29.344 tors. eta vs tors. theta energy: -55.854 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -611.213729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.213729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.259461 (E_RNA) where: Base-Base interactions energy: -422.407 where: short stacking energy: -180.609 Base-Backbone interact. energy: -0.059 local terms energy: -188.792621 where: bonds (distance) C4'-P energy: -38.735 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -30.641 tors. eta vs tors. theta energy: -54.350 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: 4 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -601.551171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.551171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.667696 (E_RNA) where: Base-Base interactions energy: -422.464 where: short stacking energy: -190.571 Base-Backbone interact. energy: -1.111 local terms energy: -178.092809 where: bonds (distance) C4'-P energy: -36.279 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -51.492 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: 9 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -603.893230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.893230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.205162 (E_RNA) where: Base-Base interactions energy: -428.530 where: short stacking energy: -195.351 Base-Backbone interact. energy: -0.637 local terms energy: -175.038856 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -54.530 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: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -570.695495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.695495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.945253 (E_RNA) where: Base-Base interactions energy: -400.472 where: short stacking energy: -179.324 Base-Backbone interact. energy: -0.213 local terms energy: -170.259640 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -54.761 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -504.873034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.873034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.931830 (E_RNA) where: Base-Base interactions energy: -358.537 where: short stacking energy: -152.251 Base-Backbone interact. energy: -0.060 local terms energy: -146.335359 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -42.554 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -317.288587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.288587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.375819 (E_RNA) where: Base-Base interactions energy: -210.311 where: short stacking energy: -105.460 Base-Backbone interact. energy: -0.769 local terms energy: -106.295934 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -9.110 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: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -354.157657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.157657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.324521 (E_RNA) where: Base-Base interactions energy: -214.559 where: short stacking energy: -119.608 Base-Backbone interact. energy: 0.390 local terms energy: -140.155581 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -29.464 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -310.537054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.537054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.687227 (E_RNA) where: Base-Base interactions energy: -197.625 where: short stacking energy: -99.114 Base-Backbone interact. energy: -0.417 local terms energy: -112.646057 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -16.834 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: 10 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -631.578258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.578258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.578258 (E_RNA) where: Base-Base interactions energy: -442.791 where: short stacking energy: -195.436 Base-Backbone interact. energy: -0.059 local terms energy: -188.728752 where: bonds (distance) C4'-P energy: -32.949 bonds (distance) P-C4' energy: -32.194 flat angles C4'-P-C4' energy: -39.502 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -56.684 Dist. restrs. and SS energy: -0.000 (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: 244 Temperature: 0.950000 Total energy: -615.260182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.260182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.298402 (E_RNA) where: Base-Base interactions energy: -442.296 where: short stacking energy: -190.091 Base-Backbone interact. energy: -0.404 local terms energy: -172.598393 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -38.930 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -53.795 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: 4 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -608.597007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.597007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.813872 (E_RNA) where: Base-Base interactions energy: -426.818 where: short stacking energy: -189.967 Base-Backbone interact. energy: -0.034 local terms energy: -181.962044 where: bonds (distance) C4'-P energy: -35.295 bonds (distance) P-C4' energy: -33.159 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -54.591 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: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -611.228816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.228816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.350946 (E_RNA) where: Base-Base interactions energy: -427.554 where: short stacking energy: -187.857 Base-Backbone interact. energy: -1.953 local terms energy: -181.844118 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -35.355 flat angles C4'-P-C4' energy: -37.840 flat angles P-C4'-P energy: -27.845 tors. eta vs tors. theta energy: -52.915 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -598.152098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.152098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.347585 (E_RNA) where: Base-Base interactions energy: -423.458 where: short stacking energy: -182.644 Base-Backbone interact. energy: -0.022 local terms energy: -174.867365 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -56.275 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: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -559.654413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.654413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.716158 (E_RNA) where: Base-Base interactions energy: -394.858 where: short stacking energy: -181.039 Base-Backbone interact. energy: -0.379 local terms energy: -164.479151 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -504.289990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.289990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.755295 (E_RNA) where: Base-Base interactions energy: -344.242 where: short stacking energy: -160.624 Base-Backbone interact. energy: -1.354 local terms energy: -159.159556 where: bonds (distance) C4'-P energy: -30.989 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -44.588 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -329.280188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.280188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.360473 (E_RNA) where: Base-Base interactions energy: -206.171 where: short stacking energy: -118.085 Base-Backbone interact. energy: -1.161 local terms energy: -122.028965 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -24.745 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: 244 Temperature: 1.300000 Total energy: -355.163395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.163395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.254365 (E_RNA) where: Base-Base interactions energy: -231.709 where: short stacking energy: -105.133 Base-Backbone interact. energy: -0.289 local terms energy: -123.257065 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -23.350 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: 244 Temperature: 1.350000 Total energy: -302.968947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.968947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.135348 (E_RNA) where: Base-Base interactions energy: -181.215 where: short stacking energy: -94.327 Base-Backbone interact. energy: -1.744 local terms energy: -120.176242 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -18.554 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: 10 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -632.410126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.410126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.565217 (E_RNA) where: Base-Base interactions energy: -443.765 where: short stacking energy: -200.988 Base-Backbone interact. energy: -0.011 local terms energy: -188.789524 where: bonds (distance) C4'-P energy: -34.318 bonds (distance) P-C4' energy: -32.955 flat angles C4'-P-C4' energy: -41.101 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -54.582 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: 4 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -622.739066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.739066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.975712 (E_RNA) where: Base-Base interactions energy: -427.700 where: short stacking energy: -187.227 Base-Backbone interact. energy: -0.643 local terms energy: -194.632881 where: bonds (distance) C4'-P energy: -37.903 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -36.675 flat angles P-C4'-P energy: -30.665 tors. eta vs tors. theta energy: -56.167 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -621.149899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.149899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.157887 (E_RNA) where: Base-Base interactions energy: -439.267 where: short stacking energy: -188.484 Base-Backbone interact. energy: -0.328 local terms energy: -181.562312 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -35.098 flat angles C4'-P-C4' energy: -38.229 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -53.020 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: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -611.619535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.619535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.790110 (E_RNA) where: Base-Base interactions energy: -424.169 where: short stacking energy: -188.306 Base-Backbone interact. energy: -0.137 local terms energy: -187.484365 where: bonds (distance) C4'-P energy: -34.325 bonds (distance) P-C4' energy: -34.633 flat angles C4'-P-C4' energy: -38.589 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -55.596 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -614.455679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.455679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.527014 (E_RNA) where: Base-Base interactions energy: -426.316 where: short stacking energy: -180.165 Base-Backbone interact. energy: -1.171 local terms energy: -187.040500 where: bonds (distance) C4'-P energy: -31.181 bonds (distance) P-C4' energy: -38.000 flat angles C4'-P-C4' energy: -38.698 flat angles P-C4'-P energy: -29.254 tors. eta vs tors. theta energy: -49.908 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: 245 Temperature: 1.150000 Total energy: -556.354504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.354504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.622129 (E_RNA) where: Base-Base interactions energy: -386.451 where: short stacking energy: -179.688 Base-Backbone interact. energy: -0.016 local terms energy: -170.154849 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -31.772 flat angles C4'-P-C4' energy: -38.070 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -51.837 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -504.113005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.113005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.438707 (E_RNA) where: Base-Base interactions energy: -353.595 where: short stacking energy: -154.876 Base-Backbone interact. energy: 1.566 local terms energy: -152.409714 where: bonds (distance) C4'-P energy: -32.440 bonds (distance) P-C4' energy: -32.748 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -43.759 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -393.223354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.223354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.662225 (E_RNA) where: Base-Base interactions energy: -261.368 where: short stacking energy: -135.120 Base-Backbone interact. energy: -0.569 local terms energy: -131.725470 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -34.206 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: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -322.095866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.095866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.201279 (E_RNA) where: Base-Base interactions energy: -186.012 where: short stacking energy: -100.855 Base-Backbone interact. energy: -0.793 local terms energy: -135.396038 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -35.620 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -16.074 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -321.761345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.761345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.921738 (E_RNA) where: Base-Base interactions energy: -206.162 where: short stacking energy: -97.913 Base-Backbone interact. energy: -2.158 local terms energy: -113.601699 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -16.234 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: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -635.978680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.978680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.982936 (E_RNA) where: Base-Base interactions energy: -457.010 where: short stacking energy: -201.487 Base-Backbone interact. energy: -1.018 local terms energy: -177.954899 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -34.190 flat angles C4'-P-C4' energy: -37.462 flat angles P-C4'-P energy: -29.178 tors. eta vs tors. theta energy: -51.855 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: 10 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -623.793374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.793374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.793374 (E_RNA) where: Base-Base interactions energy: -439.016 where: short stacking energy: -200.690 Base-Backbone interact. energy: -0.326 local terms energy: -184.451429 where: bonds (distance) C4'-P energy: -33.994 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -35.994 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -53.542 Dist. restrs. and SS energy: -0.000 (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: 246 Temperature: 1.000000 Total energy: -628.654272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.654272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.710820 (E_RNA) where: Base-Base interactions energy: -444.675 where: short stacking energy: -194.029 Base-Backbone interact. energy: -0.621 local terms energy: -183.415378 where: bonds (distance) C4'-P energy: -32.152 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -39.745 flat angles P-C4'-P energy: -30.099 tors. eta vs tors. theta energy: -54.723 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: 246 Temperature: 1.050000 Total energy: -604.610277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.610277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.038504 (E_RNA) where: Base-Base interactions energy: -415.382 where: short stacking energy: -188.778 Base-Backbone interact. energy: -0.051 local terms energy: -189.605882 where: bonds (distance) C4'-P energy: -35.100 bonds (distance) P-C4' energy: -33.086 flat angles C4'-P-C4' energy: -39.511 flat angles P-C4'-P energy: -28.675 tors. eta vs tors. theta energy: -53.233 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: 3 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -567.619218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.619218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.739984 (E_RNA) where: Base-Base interactions energy: -390.026 where: short stacking energy: -188.896 Base-Backbone interact. energy: -0.002 local terms energy: -177.712014 where: bonds (distance) C4'-P energy: -32.335 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -37.508 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -58.052 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: 9 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -584.251288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.251288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.850115 (E_RNA) where: Base-Base interactions energy: -412.157 where: short stacking energy: -188.479 Base-Backbone interact. energy: -0.334 local terms energy: -172.358542 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -56.540 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: 7, replica: 2 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -484.734498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.734498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.762266 (E_RNA) where: Base-Base interactions energy: -327.344 where: short stacking energy: -157.193 Base-Backbone interact. energy: -0.010 local terms energy: -157.408230 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -32.782 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -28.551 tors. eta vs tors. theta energy: -44.433 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -378.196127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.196127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.251927 (E_RNA) where: Base-Base interactions energy: -247.550 where: short stacking energy: -116.021 Base-Backbone interact. energy: -0.338 local terms energy: -130.364546 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -24.605 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: 246 Temperature: 1.300000 Total energy: -326.363599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.363599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.703489 (E_RNA) where: Base-Base interactions energy: -195.570 where: short stacking energy: -88.043 Base-Backbone interact. energy: -0.443 local terms energy: -130.690397 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -34.088 flat angles C4'-P-C4' energy: -22.920 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -28.063 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -294.356063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.356063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.480945 (E_RNA) where: Base-Base interactions energy: -192.476 where: short stacking energy: -99.318 Base-Backbone interact. energy: 0.651 local terms energy: -102.656245 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -32.733 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -6.321 tors. eta vs tors. theta energy: -17.692 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: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -634.721122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.721122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.843737 (E_RNA) where: Base-Base interactions energy: -436.967 where: short stacking energy: -197.646 Base-Backbone interact. energy: -0.002 local terms energy: -197.874624 where: bonds (distance) C4'-P energy: -38.291 bonds (distance) P-C4' energy: -38.987 flat angles C4'-P-C4' energy: -41.012 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -52.815 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -618.504350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.504350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.654060 (E_RNA) where: Base-Base interactions energy: -422.860 where: short stacking energy: -193.906 Base-Backbone interact. energy: 0.109 local terms energy: -195.903512 where: bonds (distance) C4'-P energy: -37.933 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -39.602 flat angles P-C4'-P energy: -29.831 tors. eta vs tors. theta energy: -57.249 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -603.366442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.366442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.429677 (E_RNA) where: Base-Base interactions energy: -426.628 where: short stacking energy: -187.263 Base-Backbone interact. energy: -0.647 local terms energy: -176.154766 where: bonds (distance) C4'-P energy: -31.243 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -36.948 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -50.549 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: 247 Temperature: 1.050000 Total energy: -581.629628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.629628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.652884 (E_RNA) where: Base-Base interactions energy: -400.594 where: short stacking energy: -187.548 Base-Backbone interact. energy: -0.686 local terms energy: -180.372512 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -32.429 flat angles C4'-P-C4' energy: -38.884 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -56.725 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: 247 Temperature: 1.100000 Total energy: -590.878088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.878088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.214627 (E_RNA) where: Base-Base interactions energy: -407.988 where: short stacking energy: -179.177 Base-Backbone interact. energy: -0.149 local terms energy: -183.077419 where: bonds (distance) C4'-P energy: -37.639 bonds (distance) P-C4' energy: -32.659 flat angles C4'-P-C4' energy: -36.204 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -49.198 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: 6, replica: 9 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -578.180891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.180891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.223347 (E_RNA) where: Base-Base interactions energy: -403.775 where: short stacking energy: -180.376 Base-Backbone interact. energy: -0.571 local terms energy: -173.877314 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -34.507 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -56.378 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -466.370601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.370601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.413987 (E_RNA) where: Base-Base interactions energy: -320.403 where: short stacking energy: -156.157 Base-Backbone interact. energy: -0.242 local terms energy: -145.768464 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -43.955 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: 5 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -392.648946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.648946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.037038 (E_RNA) where: Base-Base interactions energy: -254.181 where: short stacking energy: -121.589 Base-Backbone interact. energy: -1.454 local terms energy: -137.401983 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -29.688 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: 247 Temperature: 1.300000 Total energy: -328.697673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.697673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.259686 (E_RNA) where: Base-Base interactions energy: -211.722 where: short stacking energy: -107.989 Base-Backbone interact. energy: -1.619 local terms energy: -115.918244 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -19.465 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: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -303.557571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.557571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.667863 (E_RNA) where: Base-Base interactions energy: -176.188 where: short stacking energy: -85.532 Base-Backbone interact. energy: -0.750 local terms energy: -126.729535 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -18.679 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: 248 Temperature: 0.900000 Total energy: -631.825909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.825909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.942810 (E_RNA) where: Base-Base interactions energy: -437.240 where: short stacking energy: -192.324 Base-Backbone interact. energy: -0.530 local terms energy: -194.173383 where: bonds (distance) C4'-P energy: -38.203 bonds (distance) P-C4' energy: -32.120 flat angles C4'-P-C4' energy: -37.736 flat angles P-C4'-P energy: -29.002 tors. eta vs tors. theta energy: -57.113 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -618.524861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.524861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.570974 (E_RNA) where: Base-Base interactions energy: -440.050 where: short stacking energy: -190.054 Base-Backbone interact. energy: -0.242 local terms energy: -178.278613 where: bonds (distance) C4'-P energy: -37.010 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -35.471 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -51.946 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -613.001086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.001086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.127048 (E_RNA) where: Base-Base interactions energy: -428.889 where: short stacking energy: -192.369 Base-Backbone interact. energy: -0.085 local terms energy: -184.153424 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -36.311 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -27.875 tors. eta vs tors. theta energy: -55.488 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: 248 Temperature: 1.050000 Total energy: -581.369405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.369405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.576136 (E_RNA) where: Base-Base interactions energy: -402.980 where: short stacking energy: -182.198 Base-Backbone interact. energy: -0.761 local terms energy: -177.834374 where: bonds (distance) C4'-P energy: -31.438 bonds (distance) P-C4' energy: -31.896 flat angles C4'-P-C4' energy: -39.727 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -51.481 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -579.877965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.877965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.211683 (E_RNA) where: Base-Base interactions energy: -406.385 where: short stacking energy: -167.093 Base-Backbone interact. energy: -0.407 local terms energy: -173.419126 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -34.512 flat angles C4'-P-C4' energy: -38.952 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -49.784 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: 248 Temperature: 1.150000 Total energy: -576.757337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.757337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.769402 (E_RNA) where: Base-Base interactions energy: -411.309 where: short stacking energy: -177.794 Base-Backbone interact. energy: -0.085 local terms energy: -165.374880 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -35.429 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -49.178 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: 248 Temperature: 1.200000 Total energy: -450.303359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.303359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.629861 (E_RNA) where: Base-Base interactions energy: -293.105 where: short stacking energy: -128.311 Base-Backbone interact. energy: -0.356 local terms energy: -157.168699 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -33.791 flat angles C4'-P-C4' energy: -37.163 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -32.030 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: 2 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -440.602593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.602593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.086591 (E_RNA) where: Base-Base interactions energy: -299.155 where: short stacking energy: -133.608 Base-Backbone interact. energy: -0.266 local terms energy: -141.665513 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -33.583 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -34.294 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: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -342.989003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.989003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.240748 (E_RNA) where: Base-Base interactions energy: -204.442 where: short stacking energy: -91.900 Base-Backbone interact. energy: -0.456 local terms energy: -138.342072 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -24.981 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -296.828478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.828478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.261947 (E_RNA) where: Base-Base interactions energy: -186.504 where: short stacking energy: -94.267 Base-Backbone interact. energy: -0.982 local terms energy: -109.776518 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -13.897 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -632.663797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.663797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.665826 (E_RNA) where: Base-Base interactions energy: -441.364 where: short stacking energy: -189.466 Base-Backbone interact. energy: -0.004 local terms energy: -191.297407 where: bonds (distance) C4'-P energy: -33.473 bonds (distance) P-C4' energy: -37.238 flat angles C4'-P-C4' energy: -36.894 flat angles P-C4'-P energy: -29.362 tors. eta vs tors. theta energy: -54.331 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: 10 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -621.507385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.507385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.593837 (E_RNA) where: Base-Base interactions energy: -437.544 where: short stacking energy: -189.975 Base-Backbone interact. energy: -0.618 local terms energy: -183.432099 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -35.412 flat angles C4'-P-C4' energy: -36.222 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -54.408 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -618.172465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.172465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.240827 (E_RNA) where: Base-Base interactions energy: -435.121 where: short stacking energy: -190.155 Base-Backbone interact. energy: 0.129 local terms energy: -183.249662 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -36.223 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -30.225 tors. eta vs tors. theta energy: -51.190 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: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -596.924952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.924952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.938249 (E_RNA) where: Base-Base interactions energy: -422.405 where: short stacking energy: -192.481 Base-Backbone interact. energy: -0.220 local terms energy: -174.313986 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -34.871 flat angles C4'-P-C4' energy: -39.124 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -54.829 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -573.294262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.294262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.597333 (E_RNA) where: Base-Base interactions energy: -400.359 where: short stacking energy: -175.683 Base-Backbone interact. energy: -0.342 local terms energy: -172.897058 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -32.394 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -52.841 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: 1 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -573.018373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.018373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.098675 (E_RNA) where: Base-Base interactions energy: -403.913 where: short stacking energy: -177.626 Base-Backbone interact. energy: -0.546 local terms energy: -168.639515 where: bonds (distance) C4'-P energy: -36.363 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -28.431 tors. eta vs tors. theta energy: -48.070 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: 5 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -406.789525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.789525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.133241 (E_RNA) where: Base-Base interactions energy: -268.713 where: short stacking energy: -128.246 Base-Backbone interact. energy: -0.289 local terms energy: -138.131258 where: bonds (distance) C4'-P energy: -32.028 bonds (distance) P-C4' energy: -34.467 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -27.111 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -462.064570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.064570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.569042 (E_RNA) where: Base-Base interactions energy: -311.414 where: short stacking energy: -150.133 Base-Backbone interact. energy: 0.727 local terms energy: -151.882497 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -46.940 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: 9, replica: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -343.412275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.412275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.642584 (E_RNA) where: Base-Base interactions energy: -227.191 where: short stacking energy: -106.116 Base-Backbone interact. energy: 1.951 local terms energy: -118.402959 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -21.815 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: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -306.271506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.271506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.615712 (E_RNA) where: Base-Base interactions energy: -201.930 where: short stacking energy: -95.260 Base-Backbone interact. energy: -0.697 local terms energy: -103.989041 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -17.103 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -635.823763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.823763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.044430 (E_RNA) where: Base-Base interactions energy: -449.664 where: short stacking energy: -193.458 Base-Backbone interact. energy: -0.983 local terms energy: -185.396696 where: bonds (distance) C4'-P energy: -34.173 bonds (distance) P-C4' energy: -31.970 flat angles C4'-P-C4' energy: -39.204 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -54.578 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -616.793890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.793890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.069395 (E_RNA) where: Base-Base interactions energy: -445.008 where: short stacking energy: -184.032 Base-Backbone interact. energy: -0.843 local terms energy: -171.218592 where: bonds (distance) C4'-P energy: -33.271 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -53.004 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -618.556762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.556762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.680600 (E_RNA) where: Base-Base interactions energy: -436.348 where: short stacking energy: -195.852 Base-Backbone interact. energy: 0.052 local terms energy: -182.385050 where: bonds (distance) C4'-P energy: -34.384 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -36.616 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -55.606 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -599.477660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.477660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.553667 (E_RNA) where: Base-Base interactions energy: -429.525 where: short stacking energy: -186.769 Base-Backbone interact. energy: -0.267 local terms energy: -169.761707 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -35.250 flat angles C4'-P-C4' energy: -37.034 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -48.055 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: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -586.608058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.608058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.819292 (E_RNA) where: Base-Base interactions energy: -420.774 where: short stacking energy: -179.735 Base-Backbone interact. energy: 0.751 local terms energy: -166.796048 where: bonds (distance) C4'-P energy: -33.514 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -49.552 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: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -571.347090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.347090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.068205 (E_RNA) where: Base-Base interactions energy: -404.947 where: short stacking energy: -185.282 Base-Backbone interact. energy: -0.089 local terms energy: -167.032345 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -53.148 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: 7, replica: 2 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -445.220459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.220459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.649087 (E_RNA) where: Base-Base interactions energy: -302.375 where: short stacking energy: -141.772 Base-Backbone interact. energy: -0.636 local terms energy: -142.637683 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -38.479 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -373.367688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.367688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.526268 (E_RNA) where: Base-Base interactions energy: -240.757 where: short stacking energy: -115.840 Base-Backbone interact. energy: 0.765 local terms energy: -133.534488 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -28.321 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: 250 Temperature: 1.300000 Total energy: -341.636471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.636471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.709138 (E_RNA) where: Base-Base interactions energy: -213.884 where: short stacking energy: -108.577 Base-Backbone interact. energy: 0.305 local terms energy: -128.129408 where: bonds (distance) C4'-P energy: -32.853 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -28.875 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -313.196571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.196571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.491179 (E_RNA) where: Base-Base interactions energy: -185.974 where: short stacking energy: -78.896 Base-Backbone interact. energy: -1.566 local terms energy: -125.950730 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -7.595 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: 251 Temperature: 0.900000 Total energy: -624.192794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.192794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.231446 (E_RNA) where: Base-Base interactions energy: -437.209 where: short stacking energy: -190.867 Base-Backbone interact. energy: -0.100 local terms energy: -186.921975 where: bonds (distance) C4'-P energy: -34.658 bonds (distance) P-C4' energy: -34.026 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -28.381 tors. eta vs tors. theta energy: -54.643 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: 10 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -615.056781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.056781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.116732 (E_RNA) where: Base-Base interactions energy: -438.832 where: short stacking energy: -189.578 Base-Backbone interact. energy: -0.795 local terms energy: -175.490370 where: bonds (distance) C4'-P energy: -35.646 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -38.193 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -47.460 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: 251 Temperature: 1.000000 Total energy: -594.507204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.507204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.538914 (E_RNA) where: Base-Base interactions energy: -415.457 where: short stacking energy: -183.038 Base-Backbone interact. energy: -0.385 local terms energy: -178.697396 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -34.732 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -55.170 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -590.536799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.536799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.696268 (E_RNA) where: Base-Base interactions energy: -419.886 where: short stacking energy: -185.822 Base-Backbone interact. energy: -0.085 local terms energy: -170.724767 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -55.024 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: 9 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -582.313209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.313209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.891457 (E_RNA) where: Base-Base interactions energy: -403.009 where: short stacking energy: -175.765 Base-Backbone interact. energy: -0.212 local terms energy: -179.670311 where: bonds (distance) C4'-P energy: -33.924 bonds (distance) P-C4' energy: -34.227 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -30.242 tors. eta vs tors. theta energy: -49.383 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: 6, replica: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -575.263556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.263556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.688403 (E_RNA) where: Base-Base interactions energy: -401.110 where: short stacking energy: -187.278 Base-Backbone interact. energy: -0.217 local terms energy: -174.361720 where: bonds (distance) C4'-P energy: -30.319 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -55.998 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -470.822788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.822788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.010053 (E_RNA) where: Base-Base interactions energy: -314.202 where: short stacking energy: -149.299 Base-Backbone interact. energy: -0.461 local terms energy: -156.347254 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -37.597 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -41.285 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -335.957961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.957961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.046510 (E_RNA) where: Base-Base interactions energy: -214.797 where: short stacking energy: -104.913 Base-Backbone interact. energy: -0.315 local terms energy: -120.934456 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -21.819 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: 251 Temperature: 1.300000 Total energy: -396.633104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.633104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.693072 (E_RNA) where: Base-Base interactions energy: -260.633 where: short stacking energy: -135.592 Base-Backbone interact. energy: -0.355 local terms energy: -135.704379 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -25.672 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -306.676867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.676867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.828537 (E_RNA) where: Base-Base interactions energy: -185.903 where: short stacking energy: -98.730 Base-Backbone interact. energy: -0.533 local terms energy: -120.392942 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -21.954 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -633.575925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.575925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.615574 (E_RNA) where: Base-Base interactions energy: -437.679 where: short stacking energy: -196.921 Base-Backbone interact. energy: -0.055 local terms energy: -195.881050 where: bonds (distance) C4'-P energy: -35.856 bonds (distance) P-C4' energy: -37.123 flat angles C4'-P-C4' energy: -39.779 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -54.672 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -623.256980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.256980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.554684 (E_RNA) where: Base-Base interactions energy: -438.707 where: short stacking energy: -193.184 Base-Backbone interact. energy: -0.836 local terms energy: -184.011312 where: bonds (distance) C4'-P energy: -32.475 bonds (distance) P-C4' energy: -34.173 flat angles C4'-P-C4' energy: -35.415 flat angles P-C4'-P energy: -29.817 tors. eta vs tors. theta energy: -52.131 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: 3, replica: 6 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -619.014027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.014027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.229741 (E_RNA) where: Base-Base interactions energy: -439.157 where: short stacking energy: -198.746 Base-Backbone interact. energy: -0.143 local terms energy: -179.929844 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -37.191 flat angles P-C4'-P energy: -29.116 tors. eta vs tors. theta energy: -56.095 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: 252 Temperature: 1.050000 Total energy: -591.982209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.982209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.033822 (E_RNA) where: Base-Base interactions energy: -424.259 where: short stacking energy: -177.136 Base-Backbone interact. energy: 0.924 local terms energy: -168.698687 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -30.399 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -593.028495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.028495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.165180 (E_RNA) where: Base-Base interactions energy: -413.629 where: short stacking energy: -184.904 Base-Backbone interact. energy: -0.014 local terms energy: -179.522016 where: bonds (distance) C4'-P energy: -37.041 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -36.492 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -52.172 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -560.858481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.858481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.123315 (E_RNA) where: Base-Base interactions energy: -399.463 where: short stacking energy: -189.121 Base-Backbone interact. energy: -0.004 local terms energy: -161.655700 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -53.851 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: 2 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -474.664852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.664852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.104898 (E_RNA) where: Base-Base interactions energy: -321.292 where: short stacking energy: -144.673 Base-Backbone interact. energy: 1.431 local terms energy: -155.244128 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -39.489 flat angles C4'-P-C4' energy: -36.604 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -37.626 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: 8, replica: 8 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -356.865310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.865310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.352449 (E_RNA) where: Base-Base interactions energy: -234.092 where: short stacking energy: -98.847 Base-Backbone interact. energy: -1.032 local terms energy: -122.228383 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -29.505 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -335.523125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.523125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.105457 (E_RNA) where: Base-Base interactions energy: -211.293 where: short stacking energy: -117.144 Base-Backbone interact. energy: 0.149 local terms energy: -125.962248 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -24.620 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. 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: -331.714069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.714069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.019919 (E_RNA) where: Base-Base interactions energy: -201.349 where: short stacking energy: -103.451 Base-Backbone interact. energy: 0.449 local terms energy: -131.120513 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -32.758 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -31.063 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -632.562595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.562595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.602684 (E_RNA) where: Base-Base interactions energy: -444.476 where: short stacking energy: -200.959 Base-Backbone interact. energy: -0.006 local terms energy: -188.120476 where: bonds (distance) C4'-P energy: -31.080 bonds (distance) P-C4' energy: -34.964 flat angles C4'-P-C4' energy: -35.900 flat angles P-C4'-P energy: -30.661 tors. eta vs tors. theta energy: -55.514 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: 253 Temperature: 0.950000 Total energy: -628.552050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.552050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.591864 (E_RNA) where: Base-Base interactions energy: -438.131 where: short stacking energy: -198.278 Base-Backbone interact. energy: -0.589 local terms energy: -189.872451 where: bonds (distance) C4'-P energy: -32.559 bonds (distance) P-C4' energy: -36.817 flat angles C4'-P-C4' energy: -40.759 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -55.136 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -613.303524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.303524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.511440 (E_RNA) where: Base-Base interactions energy: -426.683 where: short stacking energy: -192.967 Base-Backbone interact. energy: -0.128 local terms energy: -186.700290 where: bonds (distance) C4'-P energy: -35.702 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -38.120 flat angles P-C4'-P energy: -29.465 tors. eta vs tors. theta energy: -54.961 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: 1 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -596.421848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.421848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.472706 (E_RNA) where: Base-Base interactions energy: -413.921 where: short stacking energy: -187.393 Base-Backbone interact. energy: -0.157 local terms energy: -182.394372 where: bonds (distance) C4'-P energy: -34.063 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -37.873 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -55.689 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: 9 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -583.206452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.206452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.637100 (E_RNA) where: Base-Base interactions energy: -413.783 where: short stacking energy: -179.780 Base-Backbone interact. energy: -0.287 local terms energy: -169.567290 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -39.202 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -51.557 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: 6, replica: 3 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -558.832498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.832498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.212550 (E_RNA) where: Base-Base interactions energy: -399.855 where: short stacking energy: -187.932 Base-Backbone interact. energy: -0.007 local terms energy: -159.350528 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -52.326 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: 253 Temperature: 1.200000 Total energy: -442.931390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.931390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.237748 (E_RNA) where: Base-Base interactions energy: -300.378 where: short stacking energy: -139.861 Base-Backbone interact. energy: 1.253 local terms energy: -144.112357 where: bonds (distance) C4'-P energy: -32.804 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -34.331 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: 8 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -348.102982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.102982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.124897 (E_RNA) where: Base-Base interactions energy: -217.600 where: short stacking energy: -103.174 Base-Backbone interact. energy: 0.812 local terms energy: -131.337183 where: bonds (distance) C4'-P energy: -29.809 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -21.406 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: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -333.963617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.963617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.222358 (E_RNA) where: Base-Base interactions energy: -192.911 where: short stacking energy: -102.910 Base-Backbone interact. energy: -0.665 local terms energy: -140.645468 where: bonds (distance) C4'-P energy: -32.566 bonds (distance) P-C4' energy: -33.526 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -24.333 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -332.569153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.569153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.745001 (E_RNA) where: Base-Base interactions energy: -208.550 where: short stacking energy: -94.505 Base-Backbone interact. energy: 1.006 local terms energy: -125.200374 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -18.333 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: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -626.989395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.989395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.161708 (E_RNA) where: Base-Base interactions energy: -435.911 where: short stacking energy: -192.989 Base-Backbone interact. energy: -0.812 local terms energy: -190.438514 where: bonds (distance) C4'-P energy: -34.595 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -41.223 flat angles P-C4'-P energy: -31.622 tors. eta vs tors. theta energy: -51.308 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -626.077698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.077698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.189766 (E_RNA) where: Base-Base interactions energy: -442.746 where: short stacking energy: -193.985 Base-Backbone interact. energy: 0.841 local terms energy: -184.285404 where: bonds (distance) C4'-P energy: -32.897 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -37.703 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -54.728 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -603.346216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.346216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.404158 (E_RNA) where: Base-Base interactions energy: -415.119 where: short stacking energy: -175.682 Base-Backbone interact. energy: -0.111 local terms energy: -188.174361 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -35.584 flat angles C4'-P-C4' energy: -41.256 flat angles P-C4'-P energy: -28.531 tors. eta vs tors. theta energy: -56.390 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: 254 Temperature: 1.050000 Total energy: -598.454734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.454734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.638583 (E_RNA) where: Base-Base interactions energy: -419.935 where: short stacking energy: -189.424 Base-Backbone interact. energy: -0.194 local terms energy: -178.509598 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -39.179 flat angles P-C4'-P energy: -31.634 tors. eta vs tors. theta energy: -51.777 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: 9 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -582.545988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.545988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.827170 (E_RNA) where: Base-Base interactions energy: -407.544 where: short stacking energy: -186.597 Base-Backbone interact. energy: -0.255 local terms energy: -175.028448 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -35.019 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -54.018 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -564.890754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.890754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.014172 (E_RNA) where: Base-Base interactions energy: -396.342 where: short stacking energy: -172.209 Base-Backbone interact. energy: 0.028 local terms energy: -168.700105 where: bonds (distance) C4'-P energy: -31.225 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -53.906 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -430.492112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.492112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.526316 (E_RNA) where: Base-Base interactions energy: -291.239 where: short stacking energy: -144.486 Base-Backbone interact. energy: -0.491 local terms energy: -138.795949 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -36.536 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: 254 Temperature: 1.250000 Total energy: -359.670611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.670611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.771710 (E_RNA) where: Base-Base interactions energy: -238.006 where: short stacking energy: -124.481 Base-Backbone interact. energy: -0.173 local terms energy: -121.593311 where: bonds (distance) C4'-P energy: -10.923 bonds (distance) P-C4' energy: -32.638 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -29.505 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: 7 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -359.019722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.019722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.128040 (E_RNA) where: Base-Base interactions energy: -226.858 where: short stacking energy: -115.455 Base-Backbone interact. energy: -0.148 local terms energy: -132.121745 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -27.001 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: 254 Temperature: 1.350000 Total energy: -305.355712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.355712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.432413 (E_RNA) where: Base-Base interactions energy: -189.704 where: short stacking energy: -92.779 Base-Backbone interact. energy: -1.608 local terms energy: -114.120319 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -8.186 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: 6 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -627.376942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.376942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.438895 (E_RNA) where: Base-Base interactions energy: -439.374 where: short stacking energy: -190.812 Base-Backbone interact. energy: -0.413 local terms energy: -187.652637 where: bonds (distance) C4'-P energy: -33.750 bonds (distance) P-C4' energy: -32.138 flat angles C4'-P-C4' energy: -40.151 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -54.658 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: 10 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -622.694830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.694830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.856002 (E_RNA) where: Base-Base interactions energy: -432.199 where: short stacking energy: -185.791 Base-Backbone interact. energy: 0.091 local terms energy: -190.748133 where: bonds (distance) C4'-P energy: -33.821 bonds (distance) P-C4' energy: -38.010 flat angles C4'-P-C4' energy: -37.957 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -57.738 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: 1 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -600.635836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.635836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.736910 (E_RNA) where: Base-Base interactions energy: -426.788 where: short stacking energy: -184.242 Base-Backbone interact. energy: -1.441 local terms energy: -172.508054 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -33.944 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -52.824 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: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -591.205285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.205285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.303414 (E_RNA) where: Base-Base interactions energy: -420.289 where: short stacking energy: -185.315 Base-Backbone interact. energy: -0.609 local terms energy: -170.405527 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -34.240 flat angles C4'-P-C4' energy: -38.492 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -51.969 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: 9 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -579.986602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.986602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.339113 (E_RNA) where: Base-Base interactions energy: -415.361 where: short stacking energy: -183.795 Base-Backbone interact. energy: -0.714 local terms energy: -164.263885 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -50.861 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: 6, replica: 3 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -582.213702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.213702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.410403 (E_RNA) where: Base-Base interactions energy: -404.705 where: short stacking energy: -183.038 Base-Backbone interact. energy: 1.530 local terms energy: -179.234627 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -33.880 flat angles C4'-P-C4' energy: -36.661 flat angles P-C4'-P energy: -28.663 tors. eta vs tors. theta energy: -54.151 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: 2 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -461.328120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.328120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.536054 (E_RNA) where: Base-Base interactions energy: -325.338 where: short stacking energy: -155.163 Base-Backbone interact. energy: 0.703 local terms energy: -136.900728 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -37.678 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -379.544334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.544334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.673926 (E_RNA) where: Base-Base interactions energy: -247.096 where: short stacking energy: -122.976 Base-Backbone interact. energy: -0.725 local terms energy: -131.852835 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -37.299 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -29.831 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -328.990723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.990723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.062029 (E_RNA) where: Base-Base interactions energy: -205.698 where: short stacking energy: -105.737 Base-Backbone interact. energy: -0.765 local terms energy: -122.599049 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -20.050 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: 255 Temperature: 1.350000 Total energy: -323.480730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.480730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.794099 (E_RNA) where: Base-Base interactions energy: -202.266 where: short stacking energy: -108.961 Base-Backbone interact. energy: -0.862 local terms energy: -120.666297 where: bonds (distance) C4'-P energy: -31.759 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: -30.448 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: 1, replica: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -624.420225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.420225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.448871 (E_RNA) where: Base-Base interactions energy: -440.230 where: short stacking energy: -195.653 Base-Backbone interact. energy: -0.752 local terms energy: -183.467416 where: bonds (distance) C4'-P energy: -33.540 bonds (distance) P-C4' energy: -36.724 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -53.950 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -613.961931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.961931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.961931 (E_RNA) where: Base-Base interactions energy: -426.818 where: short stacking energy: -182.051 Base-Backbone interact. energy: -0.111 local terms energy: -187.032623 where: bonds (distance) C4'-P energy: -37.299 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -36.363 flat angles P-C4'-P energy: -28.918 tors. eta vs tors. theta energy: -52.619 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -602.694369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.694369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.937373 (E_RNA) where: Base-Base interactions energy: -418.807 where: short stacking energy: -179.243 Base-Backbone interact. energy: -1.086 local terms energy: -183.044915 where: bonds (distance) C4'-P energy: -34.896 bonds (distance) P-C4' energy: -34.081 flat angles C4'-P-C4' energy: -36.013 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -51.416 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -582.901862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.901862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.081519 (E_RNA) where: Base-Base interactions energy: -410.453 where: short stacking energy: -177.883 Base-Backbone interact. energy: -1.245 local terms energy: -171.383180 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -38.508 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -49.440 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: 256 Temperature: 1.100000 Total energy: -567.753553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.753553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.791926 (E_RNA) where: Base-Base interactions energy: -390.566 where: short stacking energy: -179.776 Base-Backbone interact. energy: -0.856 local terms energy: -176.369608 where: bonds (distance) C4'-P energy: -34.511 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -37.382 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -54.644 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: 9 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -547.113537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.113537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.700891 (E_RNA) where: Base-Base interactions energy: -399.747 where: short stacking energy: -171.289 Base-Backbone interact. energy: -1.461 local terms energy: -146.492911 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -32.480 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -45.309 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: 2 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -438.437048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.437048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.833819 (E_RNA) where: Base-Base interactions energy: -299.423 where: short stacking energy: -136.408 Base-Backbone interact. energy: -0.968 local terms energy: -138.443040 where: bonds (distance) C4'-P energy: -31.126 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -31.079 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -379.316041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.316041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.803352 (E_RNA) where: Base-Base interactions energy: -250.685 where: short stacking energy: -119.491 Base-Backbone interact. energy: -1.213 local terms energy: -127.905193 where: bonds (distance) C4'-P energy: -35.858 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -24.876 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -313.899333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.899333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.335525 (E_RNA) where: Base-Base interactions energy: -202.012 where: short stacking energy: -105.467 Base-Backbone interact. energy: 0.905 local terms energy: -113.228095 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -17.670 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: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -318.378697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.378697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.405052 (E_RNA) where: Base-Base interactions energy: -206.521 where: short stacking energy: -101.481 Base-Backbone interact. energy: -1.294 local terms energy: -110.589795 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -18.163 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: 1, replica: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -624.023093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.023093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.076452 (E_RNA) where: Base-Base interactions energy: -436.464 where: short stacking energy: -195.761 Base-Backbone interact. energy: -0.339 local terms energy: -187.273677 where: bonds (distance) C4'-P energy: -33.061 bonds (distance) P-C4' energy: -32.930 flat angles C4'-P-C4' energy: -38.855 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -54.394 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -624.860080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.860080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.952112 (E_RNA) where: Base-Base interactions energy: -437.629 where: short stacking energy: -192.062 Base-Backbone interact. energy: -0.033 local terms energy: -187.289968 where: bonds (distance) C4'-P energy: -37.757 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -35.818 flat angles P-C4'-P energy: -31.054 tors. eta vs tors. theta energy: -55.591 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: 257 Temperature: 1.000000 Total energy: -614.408801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.408801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.609387 (E_RNA) where: Base-Base interactions energy: -427.760 where: short stacking energy: -190.627 Base-Backbone interact. energy: -0.003 local terms energy: -186.846478 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -35.589 flat angles C4'-P-C4' energy: -42.725 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -54.793 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -587.770164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.770164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.937990 (E_RNA) where: Base-Base interactions energy: -410.968 where: short stacking energy: -188.220 Base-Backbone interact. energy: -1.070 local terms energy: -175.899421 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -57.995 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -587.269030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.269030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.350819 (E_RNA) where: Base-Base interactions energy: -403.121 where: short stacking energy: -180.175 Base-Backbone interact. energy: 0.819 local terms energy: -185.048933 where: bonds (distance) C4'-P energy: -35.535 bonds (distance) P-C4' energy: -36.301 flat angles C4'-P-C4' energy: -35.657 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -51.163 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -566.212498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.212498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.351265 (E_RNA) where: Base-Base interactions energy: -421.214 where: short stacking energy: -189.210 Base-Backbone interact. energy: -0.319 local terms energy: -144.817374 where: bonds (distance) C4'-P energy: -14.676 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -50.485 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: 2 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -452.509887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.509887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.743859 (E_RNA) where: Base-Base interactions energy: -310.747 where: short stacking energy: -135.930 Base-Backbone interact. energy: -0.194 local terms energy: -141.802992 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -30.034 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -371.227005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.227005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.464835 (E_RNA) where: Base-Base interactions energy: -252.235 where: short stacking energy: -119.275 Base-Backbone interact. energy: -1.412 local terms energy: -117.817292 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -21.942 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -350.966300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.966300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.866968 (E_RNA) where: Base-Base interactions energy: -221.015 where: short stacking energy: -123.451 Base-Backbone interact. energy: -0.246 local terms energy: -131.605620 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -24.838 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -360.313212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.313212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.345611 (E_RNA) where: Base-Base interactions energy: -233.209 where: short stacking energy: -104.231 Base-Backbone interact. energy: -0.348 local terms energy: -126.789022 where: bonds (distance) C4'-P energy: -32.369 bonds (distance) P-C4' energy: -33.417 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -23.882 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -633.870626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.870626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.998491 (E_RNA) where: Base-Base interactions energy: -440.439 where: short stacking energy: -200.201 Base-Backbone interact. energy: -0.913 local terms energy: -192.646887 where: bonds (distance) C4'-P energy: -34.577 bonds (distance) P-C4' energy: -34.027 flat angles C4'-P-C4' energy: -38.368 flat angles P-C4'-P energy: -30.635 tors. eta vs tors. theta energy: -55.039 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: 10 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -609.648137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.648137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.709390 (E_RNA) where: Base-Base interactions energy: -423.505 where: short stacking energy: -181.288 Base-Backbone interact. energy: -1.312 local terms energy: -184.892439 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -33.949 flat angles C4'-P-C4' energy: -39.934 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -54.265 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: 258 Temperature: 1.000000 Total energy: -604.358316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.358316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.414891 (E_RNA) where: Base-Base interactions energy: -425.859 where: short stacking energy: -187.752 Base-Backbone interact. energy: 1.775 local terms energy: -180.330901 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -33.853 flat angles C4'-P-C4' energy: -38.971 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -55.394 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: 3 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -578.169556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.169556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.296118 (E_RNA) where: Base-Base interactions energy: -399.075 where: short stacking energy: -182.979 Base-Backbone interact. energy: -0.642 local terms energy: -178.579751 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -37.901 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -55.827 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -589.723899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.723899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.723899 (E_RNA) where: Base-Base interactions energy: -418.911 where: short stacking energy: -180.036 Base-Backbone interact. energy: -0.465 local terms energy: -170.347821 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -53.559 Dist. restrs. and SS energy: 0.000 (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: 258 Temperature: 1.150000 Total energy: -585.207942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.207942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.268325 (E_RNA) where: Base-Base interactions energy: -417.410 where: short stacking energy: -180.647 Base-Backbone interact. energy: -0.103 local terms energy: -167.755872 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -439.230941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.230941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.494770 (E_RNA) where: Base-Base interactions energy: -294.381 where: short stacking energy: -145.347 Base-Backbone interact. energy: -0.297 local terms energy: -144.817133 where: bonds (distance) C4'-P energy: -33.592 bonds (distance) P-C4' energy: -33.920 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -33.379 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: 8, replica: 7 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -367.583547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.583547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.617828 (E_RNA) where: Base-Base interactions energy: -250.758 where: short stacking energy: -113.349 Base-Backbone interact. energy: -0.465 local terms energy: -116.394903 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -18.271 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -354.566212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.566212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.597557 (E_RNA) where: Base-Base interactions energy: -224.171 where: short stacking energy: -111.366 Base-Backbone interact. energy: 1.419 local terms energy: -132.845534 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -31.351 Dist. restrs. and SS energy: 1.031 (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: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -301.124913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.124913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.292241 (E_RNA) where: Base-Base interactions energy: -179.593 where: short stacking energy: -84.643 Base-Backbone interact. energy: -0.845 local terms energy: -120.854061 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -33.998 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -9.436 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: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -627.024375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.024375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.180539 (E_RNA) where: Base-Base interactions energy: -442.893 where: short stacking energy: -198.843 Base-Backbone interact. energy: -0.048 local terms energy: -184.240406 where: bonds (distance) C4'-P energy: -36.940 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -31.351 tors. eta vs tors. theta energy: -53.584 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: 259 Temperature: 0.950000 Total energy: -617.978776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.978776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.014687 (E_RNA) where: Base-Base interactions energy: -432.797 where: short stacking energy: -190.539 Base-Backbone interact. energy: -0.575 local terms energy: -184.642097 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -37.654 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -57.059 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -600.060061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.060061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.085400 (E_RNA) where: Base-Base interactions energy: -420.532 where: short stacking energy: -180.139 Base-Backbone interact. energy: -0.077 local terms energy: -179.476123 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -34.025 flat angles C4'-P-C4' energy: -39.239 flat angles P-C4'-P energy: -29.852 tors. eta vs tors. theta energy: -47.685 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: 9 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -591.174795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.174795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.303505 (E_RNA) where: Base-Base interactions energy: -408.031 where: short stacking energy: -182.735 Base-Backbone interact. energy: -0.071 local terms energy: -183.201621 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -33.330 flat angles C4'-P-C4' energy: -39.417 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -53.438 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: 259 Temperature: 1.100000 Total energy: -552.067147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.067147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.267215 (E_RNA) where: Base-Base interactions energy: -379.638 where: short stacking energy: -181.300 Base-Backbone interact. energy: -1.006 local terms energy: -171.622982 where: bonds (distance) C4'-P energy: -31.266 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -38.005 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -573.668123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.668123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.013291 (E_RNA) where: Base-Base interactions energy: -404.972 where: short stacking energy: -189.017 Base-Backbone interact. energy: -1.439 local terms energy: -167.602370 where: bonds (distance) C4'-P energy: -33.552 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -51.239 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: 2 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -447.403416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.403416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.416357 (E_RNA) where: Base-Base interactions energy: -308.320 where: short stacking energy: -145.957 Base-Backbone interact. energy: -0.316 local terms energy: -138.780075 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -34.382 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -38.767 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: 259 Temperature: 1.250000 Total energy: -440.237467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.237467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.439111 (E_RNA) where: Base-Base interactions energy: -284.767 where: short stacking energy: -137.126 Base-Backbone interact. energy: -0.118 local terms energy: -155.554309 where: bonds (distance) C4'-P energy: -38.652 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -43.846 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: 7 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -374.714989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.714989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.950757 (E_RNA) where: Base-Base interactions energy: -248.159 where: short stacking energy: -114.055 Base-Backbone interact. energy: -0.036 local terms energy: -126.755820 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -31.426 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -22.774 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -328.072145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.072145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.298072 (E_RNA) where: Base-Base interactions energy: -227.716 where: short stacking energy: -100.517 Base-Backbone interact. energy: -0.242 local terms energy: -100.340225 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -18.981 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: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -627.816289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.816289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.867113 (E_RNA) where: Base-Base interactions energy: -439.939 where: short stacking energy: -200.306 Base-Backbone interact. energy: -0.020 local terms energy: -187.907800 where: bonds (distance) C4'-P energy: -31.139 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -40.285 flat angles P-C4'-P energy: -30.734 tors. eta vs tors. theta energy: -54.276 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: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -621.724751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.724751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.748844 (E_RNA) where: Base-Base interactions energy: -426.961 where: short stacking energy: -191.005 Base-Backbone interact. energy: -0.030 local terms energy: -194.758172 where: bonds (distance) C4'-P energy: -34.854 bonds (distance) P-C4' energy: -33.981 flat angles C4'-P-C4' energy: -40.338 flat angles P-C4'-P energy: -28.577 tors. eta vs tors. theta energy: -57.010 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -627.418476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.418476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.663003 (E_RNA) where: Base-Base interactions energy: -424.743 where: short stacking energy: -190.725 Base-Backbone interact. energy: -0.652 local terms energy: -202.268864 where: bonds (distance) C4'-P energy: -34.128 bonds (distance) P-C4' energy: -38.529 flat angles C4'-P-C4' energy: -41.204 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -56.228 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: 9 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -595.639793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.639793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.117867 (E_RNA) where: Base-Base interactions energy: -406.653 where: short stacking energy: -183.062 Base-Backbone interact. energy: -0.418 local terms energy: -189.047209 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -37.136 flat angles C4'-P-C4' energy: -37.064 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -57.736 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: 5, replica: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -585.465098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.465098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.507714 (E_RNA) where: Base-Base interactions energy: -409.877 where: short stacking energy: -187.474 Base-Backbone interact. energy: -0.469 local terms energy: -175.161639 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -39.075 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -48.073 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: 3 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -530.480390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.480390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.495512 (E_RNA) where: Base-Base interactions energy: -367.986 where: short stacking energy: -171.619 Base-Backbone interact. energy: -0.379 local terms energy: -162.131298 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -39.568 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -47.096 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -455.420303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.420303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.450210 (E_RNA) where: Base-Base interactions energy: -306.546 where: short stacking energy: -149.236 Base-Backbone interact. energy: -1.244 local terms energy: -147.659888 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -37.827 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: 2 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -417.256560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.256560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.256560 (E_RNA) where: Base-Base interactions energy: -289.276 where: short stacking energy: -138.651 Base-Backbone interact. energy: -0.745 local terms energy: -127.235053 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -29.262 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -381.689057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.689057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.274227 (E_RNA) where: Base-Base interactions energy: -241.868 where: short stacking energy: -116.745 Base-Backbone interact. energy: 1.124 local terms energy: -141.529598 where: bonds (distance) C4'-P energy: -34.380 bonds (distance) P-C4' energy: -33.010 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -25.104 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: 10, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -344.656581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.656581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.961639 (E_RNA) where: Base-Base interactions energy: -224.147 where: short stacking energy: -110.177 Base-Backbone interact. energy: -0.588 local terms energy: -120.225888 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -20.338 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -24.364 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -624.547739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.547739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.557380 (E_RNA) where: Base-Base interactions energy: -433.020 where: short stacking energy: -201.880 Base-Backbone interact. energy: -0.633 local terms energy: -190.904274 where: bonds (distance) C4'-P energy: -32.443 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -41.431 flat angles P-C4'-P energy: -31.081 tors. eta vs tors. theta energy: -55.545 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -623.698705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.698705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.704373 (E_RNA) where: Base-Base interactions energy: -442.182 where: short stacking energy: -197.505 Base-Backbone interact. energy: -0.074 local terms energy: -181.448569 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -35.076 flat angles C4'-P-C4' energy: -38.781 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -56.083 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: 261 Temperature: 1.000000 Total energy: -611.575491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.575491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.584640 (E_RNA) where: Base-Base interactions energy: -431.776 where: short stacking energy: -187.052 Base-Backbone interact. energy: -0.663 local terms energy: -179.145982 where: bonds (distance) C4'-P energy: -32.671 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -36.105 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -53.247 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: 9 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -590.330386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.330386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.332228 (E_RNA) where: Base-Base interactions energy: -415.469 where: short stacking energy: -176.741 Base-Backbone interact. energy: -0.562 local terms energy: -174.301411 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -37.426 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -52.829 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: 4 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -600.894341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.894341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.018533 (E_RNA) where: Base-Base interactions energy: -431.147 where: short stacking energy: -187.849 Base-Backbone interact. energy: -1.241 local terms energy: -168.631225 where: bonds (distance) C4'-P energy: -32.673 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -37.873 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -554.732719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.732719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.136577 (E_RNA) where: Base-Base interactions energy: -386.596 where: short stacking energy: -174.810 Base-Backbone interact. energy: -0.068 local terms energy: -168.473023 where: bonds (distance) C4'-P energy: -31.001 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -37.146 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -56.294 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -435.611214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.611214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.657806 (E_RNA) where: Base-Base interactions energy: -312.367 where: short stacking energy: -144.432 Base-Backbone interact. energy: -0.603 local terms energy: -122.687964 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -12.828 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -29.323 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: 7 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -390.398518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.398518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.820680 (E_RNA) where: Base-Base interactions energy: -257.583 where: short stacking energy: -109.795 Base-Backbone interact. energy: -1.061 local terms energy: -132.176819 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -34.555 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -28.120 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -411.149643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.149643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.416696 (E_RNA) where: Base-Base interactions energy: -270.253 where: short stacking energy: -123.956 Base-Backbone interact. energy: -1.954 local terms energy: -139.210206 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -30.780 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: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -328.706791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.706791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.099409 (E_RNA) where: Base-Base interactions energy: -212.799 where: short stacking energy: -103.219 Base-Backbone interact. energy: -1.112 local terms energy: -115.188398 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -21.279 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: 1, replica: 10 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -637.019097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.019097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.019097 (E_RNA) where: Base-Base interactions energy: -464.738 where: short stacking energy: -194.617 Base-Backbone interact. energy: 0.238 local terms energy: -172.518430 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -34.820 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -51.949 Dist. restrs. and SS energy: -0.000 (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: 262 Temperature: 0.950000 Total energy: -610.660701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.660701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.690451 (E_RNA) where: Base-Base interactions energy: -426.689 where: short stacking energy: -180.916 Base-Backbone interact. energy: -0.136 local terms energy: -183.865946 where: bonds (distance) C4'-P energy: -32.226 bonds (distance) P-C4' energy: -34.716 flat angles C4'-P-C4' energy: -39.986 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -50.825 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: 9 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -607.728635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.728635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.730192 (E_RNA) where: Base-Base interactions energy: -430.588 where: short stacking energy: -193.608 Base-Backbone interact. energy: -0.496 local terms energy: -176.646032 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -33.733 flat angles C4'-P-C4' energy: -38.398 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -53.908 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: 262 Temperature: 1.050000 Total energy: -596.616958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.616958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.639592 (E_RNA) where: Base-Base interactions energy: -430.043 where: short stacking energy: -181.281 Base-Backbone interact. energy: -0.621 local terms energy: -165.975897 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -35.874 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -51.439 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: 4 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -590.622686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.622686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.685637 (E_RNA) where: Base-Base interactions energy: -419.113 where: short stacking energy: -175.567 Base-Backbone interact. energy: -0.318 local terms energy: -171.254050 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -33.754 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -51.784 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: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -550.946506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.946506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.963407 (E_RNA) where: Base-Base interactions energy: -389.497 where: short stacking energy: -169.569 Base-Backbone interact. energy: -0.502 local terms energy: -160.963625 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -56.133 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -484.952009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.952009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.249022 (E_RNA) where: Base-Base interactions energy: -330.179 where: short stacking energy: -152.236 Base-Backbone interact. energy: -0.154 local terms energy: -154.915999 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -39.773 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -412.236284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.236284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.444012 (E_RNA) where: Base-Base interactions energy: -268.804 where: short stacking energy: -117.880 Base-Backbone interact. energy: 0.590 local terms energy: -144.229979 where: bonds (distance) C4'-P energy: -29.159 bonds (distance) P-C4' energy: -32.962 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -30.605 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: 2 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -371.979169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.979169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.687839 (E_RNA) where: Base-Base interactions energy: -244.074 where: short stacking energy: -103.819 Base-Backbone interact. energy: 1.223 local terms energy: -129.836432 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -17.147 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -27.531 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: 10, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -315.809267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.809267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.870424 (E_RNA) where: Base-Base interactions energy: -203.393 where: short stacking energy: -88.275 Base-Backbone interact. energy: 2.073 local terms energy: -114.551289 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -17.274 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: 1, replica: 10 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -637.342616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.342616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.359717 (E_RNA) where: Base-Base interactions energy: -444.953 where: short stacking energy: -194.760 Base-Backbone interact. energy: -0.580 local terms energy: -191.827087 where: bonds (distance) C4'-P energy: -33.074 bonds (distance) P-C4' energy: -34.886 flat angles C4'-P-C4' energy: -38.079 flat angles P-C4'-P energy: -32.754 tors. eta vs tors. theta energy: -53.034 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -616.359185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.359185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.426203 (E_RNA) where: Base-Base interactions energy: -429.730 where: short stacking energy: -181.814 Base-Backbone interact. energy: -0.837 local terms energy: -185.858989 where: bonds (distance) C4'-P energy: -34.201 bonds (distance) P-C4' energy: -35.731 flat angles C4'-P-C4' energy: -39.179 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -53.624 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: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -611.370455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.370455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.501075 (E_RNA) where: Base-Base interactions energy: -422.545 where: short stacking energy: -193.168 Base-Backbone interact. energy: -0.925 local terms energy: -188.030725 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -38.382 flat angles C4'-P-C4' energy: -40.457 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -55.783 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: 263 Temperature: 1.050000 Total energy: -602.796011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.796011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.942381 (E_RNA) where: Base-Base interactions energy: -427.427 where: short stacking energy: -185.297 Base-Backbone interact. energy: -0.251 local terms energy: -175.264472 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -39.853 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -55.846 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -582.358152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.358152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.439874 (E_RNA) where: Base-Base interactions energy: -416.952 where: short stacking energy: -190.194 Base-Backbone interact. energy: -0.536 local terms energy: -164.952009 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -35.812 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -570.436948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.436948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.977003 (E_RNA) where: Base-Base interactions energy: -386.133 where: short stacking energy: -178.929 Base-Backbone interact. energy: -0.001 local terms energy: -184.843213 where: bonds (distance) C4'-P energy: -31.280 bonds (distance) P-C4' energy: -34.032 flat angles C4'-P-C4' energy: -36.426 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -58.504 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -471.309799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.309799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.522609 (E_RNA) where: Base-Base interactions energy: -315.063 where: short stacking energy: -123.969 Base-Backbone interact. energy: -0.959 local terms energy: -155.500958 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -36.786 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -44.769 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: 2 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -432.158941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.158941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.567015 (E_RNA) where: Base-Base interactions energy: -278.861 where: short stacking energy: -129.162 Base-Backbone interact. energy: -0.652 local terms energy: -153.054744 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -36.403 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -29.332 tors. eta vs tors. theta energy: -31.381 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -368.526043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.526043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.562318 (E_RNA) where: Base-Base interactions energy: -240.891 where: short stacking energy: -123.291 Base-Backbone interact. energy: -0.377 local terms energy: -127.294952 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -23.850 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -302.937984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.937984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.484408 (E_RNA) where: Base-Base interactions energy: -187.389 where: short stacking energy: -92.036 Base-Backbone interact. energy: 0.202 local terms energy: -116.297922 where: bonds (distance) C4'-P energy: -33.655 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -10.187 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: 10 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -631.162670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.162670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.171626 (E_RNA) where: Base-Base interactions energy: -442.718 where: short stacking energy: -191.224 Base-Backbone interact. energy: -0.995 local terms energy: -187.457910 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -40.067 flat angles P-C4'-P energy: -30.122 tors. eta vs tors. theta energy: -51.983 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -618.096397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.096397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.132007 (E_RNA) where: Base-Base interactions energy: -445.174 where: short stacking energy: -194.887 Base-Backbone interact. energy: -0.296 local terms energy: -172.661854 where: bonds (distance) C4'-P energy: -33.992 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -35.621 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -51.558 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: 4 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -610.288763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.288763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.348865 (E_RNA) where: Base-Base interactions energy: -428.744 where: short stacking energy: -187.941 Base-Backbone interact. energy: -0.867 local terms energy: -180.738024 where: bonds (distance) C4'-P energy: -33.196 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -38.516 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -52.747 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -606.210175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.210175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.298004 (E_RNA) where: Base-Base interactions energy: -431.225 where: short stacking energy: -191.245 Base-Backbone interact. energy: -0.387 local terms energy: -174.686010 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -37.354 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -582.538739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.538739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.696865 (E_RNA) where: Base-Base interactions energy: -392.789 where: short stacking energy: -180.304 Base-Backbone interact. energy: -0.618 local terms energy: -189.290652 where: bonds (distance) C4'-P energy: -35.593 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -37.564 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -56.256 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -564.806297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.806297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.944327 (E_RNA) where: Base-Base interactions energy: -402.168 where: short stacking energy: -166.373 Base-Backbone interact. energy: -0.407 local terms energy: -162.369323 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -45.502 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: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -447.578203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.578203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.579137 (E_RNA) where: Base-Base interactions energy: -309.975 where: short stacking energy: -138.919 Base-Backbone interact. energy: -0.628 local terms energy: -136.976096 where: bonds (distance) C4'-P energy: -30.149 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -31.088 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: 264 Temperature: 1.250000 Total energy: -439.512648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.512648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.743801 (E_RNA) where: Base-Base interactions energy: -309.457 where: short stacking energy: -139.299 Base-Backbone interact. energy: -0.590 local terms energy: -129.696256 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -33.147 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: 7 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -356.842724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.842724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.283352 (E_RNA) where: Base-Base interactions energy: -228.664 where: short stacking energy: -104.726 Base-Backbone interact. energy: -1.343 local terms energy: -127.276375 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -18.555 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: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -303.045975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.045975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.486307 (E_RNA) where: Base-Base interactions energy: -196.725 where: short stacking energy: -106.194 Base-Backbone interact. energy: 0.606 local terms energy: -107.367470 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: -16.799 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: 10 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -638.640437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.640437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.666625 (E_RNA) where: Base-Base interactions energy: -450.173 where: short stacking energy: -199.358 Base-Backbone interact. energy: -0.189 local terms energy: -188.305179 where: bonds (distance) C4'-P energy: -30.410 bonds (distance) P-C4' energy: -35.162 flat angles C4'-P-C4' energy: -37.834 flat angles P-C4'-P energy: -30.117 tors. eta vs tors. theta energy: -54.782 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: 265 Temperature: 0.950000 Total energy: -624.258072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.258072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.290607 (E_RNA) where: Base-Base interactions energy: -441.965 where: short stacking energy: -198.586 Base-Backbone interact. energy: -0.400 local terms energy: -181.925794 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -36.444 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -56.577 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -604.904157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.904157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.094286 (E_RNA) where: Base-Base interactions energy: -426.640 where: short stacking energy: -192.110 Base-Backbone interact. energy: -0.533 local terms energy: -177.921959 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -34.043 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -55.147 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -606.975561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.975561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.087178 (E_RNA) where: Base-Base interactions energy: -423.798 where: short stacking energy: -190.022 Base-Backbone interact. energy: -0.082 local terms energy: -183.206882 where: bonds (distance) C4'-P energy: -35.209 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -30.333 tors. eta vs tors. theta energy: -52.377 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: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -571.298516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.298516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.330651 (E_RNA) where: Base-Base interactions energy: -401.444 where: short stacking energy: -186.919 Base-Backbone interact. energy: -0.293 local terms energy: -169.593604 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -35.028 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -57.502 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -586.756823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.756823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.795789 (E_RNA) where: Base-Base interactions energy: -413.137 where: short stacking energy: -188.220 Base-Backbone interact. energy: -0.025 local terms energy: -173.633550 where: bonds (distance) C4'-P energy: -33.537 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -36.282 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -51.656 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -454.525633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.525633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.542030 (E_RNA) where: Base-Base interactions energy: -305.102 where: short stacking energy: -135.601 Base-Backbone interact. energy: -0.577 local terms energy: -148.862175 where: bonds (distance) C4'-P energy: -33.276 bonds (distance) P-C4' energy: -32.715 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -30.201 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: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -425.697534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.697534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.680589 (E_RNA) where: Base-Base interactions energy: -283.132 where: short stacking energy: -136.035 Base-Backbone interact. energy: -0.277 local terms energy: -143.270795 where: bonds (distance) C4'-P energy: -31.358 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -35.009 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -381.511984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.511984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.793726 (E_RNA) where: Base-Base interactions energy: -241.235 where: short stacking energy: -121.839 Base-Backbone interact. energy: -1.216 local terms energy: -139.341826 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -33.896 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -30.976 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -314.962462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.962462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.281930 (E_RNA) where: Base-Base interactions energy: -197.911 where: short stacking energy: -89.500 Base-Backbone interact. energy: -1.380 local terms energy: -115.991178 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -16.512 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: 266 Temperature: 0.900000 Total energy: -637.674065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.674065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.723550 (E_RNA) where: Base-Base interactions energy: -442.844 where: short stacking energy: -194.964 Base-Backbone interact. energy: -0.721 local terms energy: -194.158883 where: bonds (distance) C4'-P energy: -33.240 bonds (distance) P-C4' energy: -34.284 flat angles C4'-P-C4' energy: -41.576 flat angles P-C4'-P energy: -28.964 tors. eta vs tors. theta energy: -56.095 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: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -638.156330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.156330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.287856 (E_RNA) where: Base-Base interactions energy: -445.600 where: short stacking energy: -198.255 Base-Backbone interact. energy: -1.444 local terms energy: -191.243839 where: bonds (distance) C4'-P energy: -35.589 bonds (distance) P-C4' energy: -35.694 flat angles C4'-P-C4' energy: -36.139 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -55.030 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -607.565597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.565597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.709235 (E_RNA) where: Base-Base interactions energy: -431.303 where: short stacking energy: -189.252 Base-Backbone interact. energy: -0.311 local terms energy: -176.095064 where: bonds (distance) C4'-P energy: -31.777 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -54.079 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -598.995287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.995287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.145041 (E_RNA) where: Base-Base interactions energy: -424.402 where: short stacking energy: -195.588 Base-Backbone interact. energy: -0.128 local terms energy: -174.615233 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -33.474 flat angles C4'-P-C4' energy: -35.336 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -54.389 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -565.918099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.918099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.254685 (E_RNA) where: Base-Base interactions energy: -390.364 where: short stacking energy: -174.284 Base-Backbone interact. energy: -0.470 local terms energy: -175.420888 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -37.228 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -54.794 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: 6, replica: 6 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -580.931323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.931323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.316169 (E_RNA) where: Base-Base interactions energy: -412.479 where: short stacking energy: -177.453 Base-Backbone interact. energy: -1.439 local terms energy: -167.398135 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -55.626 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -456.744778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.744778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.905585 (E_RNA) where: Base-Base interactions energy: -301.533 where: short stacking energy: -135.300 Base-Backbone interact. energy: -0.599 local terms energy: -154.774040 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -37.928 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: -24.956 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -429.857442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.857442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.911185 (E_RNA) where: Base-Base interactions energy: -282.468 where: short stacking energy: -123.123 Base-Backbone interact. energy: -0.747 local terms energy: -146.696245 where: bonds (distance) C4'-P energy: -30.799 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -34.503 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -354.568972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.568972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.938074 (E_RNA) where: Base-Base interactions energy: -227.390 where: short stacking energy: -106.632 Base-Backbone interact. energy: -1.004 local terms energy: -126.544556 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -31.834 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -350.679525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.679525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.909042 (E_RNA) where: Base-Base interactions energy: -228.094 where: short stacking energy: -99.930 Base-Backbone interact. energy: -0.427 local terms energy: -122.387991 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -29.904 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: 4 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -636.583570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.583570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.832381 (E_RNA) where: Base-Base interactions energy: -453.182 where: short stacking energy: -196.670 Base-Backbone interact. energy: -0.246 local terms energy: -183.404282 where: bonds (distance) C4'-P energy: -31.804 bonds (distance) P-C4' energy: -32.815 flat angles C4'-P-C4' energy: -37.389 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -53.519 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: 10 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -623.628768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.628768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.864965 (E_RNA) where: Base-Base interactions energy: -434.191 where: short stacking energy: -196.596 Base-Backbone interact. energy: 0.397 local terms energy: -190.070960 where: bonds (distance) C4'-P energy: -34.275 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -40.848 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -55.860 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -602.399500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.399500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.782457 (E_RNA) where: Base-Base interactions energy: -423.290 where: short stacking energy: -184.913 Base-Backbone interact. energy: -0.032 local terms energy: -179.461034 where: bonds (distance) C4'-P energy: -34.165 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -37.745 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -52.197 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: 4, replica: 1 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -604.102018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.102018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.129530 (E_RNA) where: Base-Base interactions energy: -415.927 where: short stacking energy: -187.506 Base-Backbone interact. energy: -1.068 local terms energy: -187.134509 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -33.068 flat angles C4'-P-C4' energy: -40.258 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -55.669 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -573.996494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.996494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.169703 (E_RNA) where: Base-Base interactions energy: -395.783 where: short stacking energy: -183.536 Base-Backbone interact. energy: 1.575 local terms energy: -179.961322 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -35.939 flat angles P-C4'-P energy: -30.496 tors. eta vs tors. theta energy: -55.321 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: 267 Temperature: 1.150000 Total energy: -588.072490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.072490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.601571 (E_RNA) where: Base-Base interactions energy: -412.746 where: short stacking energy: -188.962 Base-Backbone interact. energy: 0.062 local terms energy: -175.917328 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -36.913 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -54.471 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -465.245763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.245763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.272204 (E_RNA) where: Base-Base interactions energy: -330.829 where: short stacking energy: -136.715 Base-Backbone interact. energy: -0.975 local terms energy: -133.468158 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -34.976 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: 267 Temperature: 1.250000 Total energy: -362.643658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.643658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.965657 (E_RNA) where: Base-Base interactions energy: -229.848 where: short stacking energy: -107.537 Base-Backbone interact. energy: -0.437 local terms energy: -132.680485 where: bonds (distance) C4'-P energy: -33.825 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -25.364 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -378.854816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.854816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.103055 (E_RNA) where: Base-Base interactions energy: -246.132 where: short stacking energy: -109.886 Base-Backbone interact. energy: 0.542 local terms energy: -133.512517 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -24.773 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: 7 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -357.146385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.146385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.672989 (E_RNA) where: Base-Base interactions energy: -233.858 where: short stacking energy: -104.085 Base-Backbone interact. energy: -0.413 local terms energy: -123.401885 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -35.129 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -28.018 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: 1, replica: 10 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -632.540507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.540507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.588626 (E_RNA) where: Base-Base interactions energy: -451.686 where: short stacking energy: -200.919 Base-Backbone interact. energy: 0.363 local terms energy: -181.265727 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -33.508 flat angles C4'-P-C4' energy: -39.386 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -55.878 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -614.621664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.621664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.697566 (E_RNA) where: Base-Base interactions energy: -426.697 where: short stacking energy: -189.000 Base-Backbone interact. energy: -0.713 local terms energy: -187.287798 where: bonds (distance) C4'-P energy: -33.939 bonds (distance) P-C4' energy: -36.559 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -53.039 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -602.056424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.056424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.073588 (E_RNA) where: Base-Base interactions energy: -428.637 where: short stacking energy: -190.579 Base-Backbone interact. energy: 0.838 local terms energy: -174.274846 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -35.387 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -53.761 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: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -596.655941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.655941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.763777 (E_RNA) where: Base-Base interactions energy: -412.374 where: short stacking energy: -175.700 Base-Backbone interact. energy: -2.157 local terms energy: -182.233422 where: bonds (distance) C4'-P energy: -31.797 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -38.372 flat angles P-C4'-P energy: -29.300 tors. eta vs tors. theta energy: -52.211 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: 268 Temperature: 1.100000 Total energy: -584.476951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.476951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.751598 (E_RNA) where: Base-Base interactions energy: -415.146 where: short stacking energy: -189.670 Base-Backbone interact. energy: -0.883 local terms energy: -168.722208 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -37.423 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -50.552 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: 6, replica: 3 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -554.862712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.862712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.955958 (E_RNA) where: Base-Base interactions energy: -393.876 where: short stacking energy: -173.905 Base-Backbone interact. energy: -0.066 local terms energy: -161.013557 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -54.614 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -480.756846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.756846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.834369 (E_RNA) where: Base-Base interactions energy: -322.974 where: short stacking energy: -147.652 Base-Backbone interact. energy: -0.562 local terms energy: -157.298854 where: bonds (distance) C4'-P energy: -31.410 bonds (distance) P-C4' energy: -33.020 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -35.694 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -336.967790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.967790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.194484 (E_RNA) where: Base-Base interactions energy: -203.218 where: short stacking energy: -110.162 Base-Backbone interact. energy: -0.251 local terms energy: -133.725459 where: bonds (distance) C4'-P energy: -32.679 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -26.806 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -385.211670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.211670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.460609 (E_RNA) where: Base-Base interactions energy: -256.347 where: short stacking energy: -109.163 Base-Backbone interact. energy: -1.302 local terms energy: -127.811872 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -27.618 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -343.907321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.907321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.300906 (E_RNA) where: Base-Base interactions energy: -222.382 where: short stacking energy: -105.867 Base-Backbone interact. energy: 0.097 local terms energy: -122.015588 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -24.619 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: 10 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -635.904147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.904147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.904147 (E_RNA) where: Base-Base interactions energy: -455.300 where: short stacking energy: -202.300 Base-Backbone interact. energy: -0.138 local terms energy: -180.466179 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -34.061 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -28.251 tors. eta vs tors. theta energy: -55.386 Dist. restrs. and SS energy: -0.000 (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: 269 Temperature: 0.950000 Total energy: -616.003767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.003767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.089819 (E_RNA) where: Base-Base interactions energy: -435.630 where: short stacking energy: -188.287 Base-Backbone interact. energy: 0.437 local terms energy: -180.896643 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -36.165 flat angles C4'-P-C4' energy: -37.634 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -53.459 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -621.305610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.305610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.414333 (E_RNA) where: Base-Base interactions energy: -430.397 where: short stacking energy: -186.579 Base-Backbone interact. energy: -0.807 local terms energy: -190.210831 where: bonds (distance) C4'-P energy: -32.675 bonds (distance) P-C4' energy: -34.994 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -31.078 tors. eta vs tors. theta energy: -56.641 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -602.204541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.204541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.598698 (E_RNA) where: Base-Base interactions energy: -425.447 where: short stacking energy: -187.190 Base-Backbone interact. energy: -0.113 local terms energy: -177.038375 where: bonds (distance) C4'-P energy: -35.831 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -38.952 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -51.313 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: 1 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -588.497913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.497913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.542820 (E_RNA) where: Base-Base interactions energy: -409.155 where: short stacking energy: -180.315 Base-Backbone interact. energy: -0.325 local terms energy: -179.062107 where: bonds (distance) C4'-P energy: -31.640 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -38.522 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -51.732 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: 3 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -558.131368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.131368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.414164 (E_RNA) where: Base-Base interactions energy: -393.925 where: short stacking energy: -181.262 Base-Backbone interact. energy: -1.810 local terms energy: -162.679555 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -55.043 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: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -456.863822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.863822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.137278 (E_RNA) where: Base-Base interactions energy: -324.040 where: short stacking energy: -158.027 Base-Backbone interact. energy: -0.985 local terms energy: -132.112119 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -33.798 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: 8, replica: 2 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -361.629562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.629562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.758392 (E_RNA) where: Base-Base interactions energy: -239.002 where: short stacking energy: -123.423 Base-Backbone interact. energy: -0.567 local terms energy: -122.189005 where: bonds (distance) C4'-P energy: -32.475 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -28.578 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: 269 Temperature: 1.300000 Total energy: -320.933582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.933582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.234862 (E_RNA) where: Base-Base interactions energy: -192.474 where: short stacking energy: -98.193 Base-Backbone interact. energy: 0.418 local terms energy: -129.178785 where: bonds (distance) C4'-P energy: -34.331 bonds (distance) P-C4' energy: -32.237 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -17.902 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: 7 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -337.183090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.183090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.268700 (E_RNA) where: Base-Base interactions energy: -221.490 where: short stacking energy: -109.800 Base-Backbone interact. energy: -2.854 local terms energy: -112.924713 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -28.630 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: 10 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -633.865529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.865529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.899757 (E_RNA) where: Base-Base interactions energy: -435.737 where: short stacking energy: -200.263 Base-Backbone interact. energy: 0.127 local terms energy: -198.289231 where: bonds (distance) C4'-P energy: -31.816 bonds (distance) P-C4' energy: -37.678 flat angles C4'-P-C4' energy: -39.705 flat angles P-C4'-P energy: -32.517 tors. eta vs tors. theta energy: -56.572 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -611.862254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.862254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.007357 (E_RNA) where: Base-Base interactions energy: -431.325 where: short stacking energy: -191.286 Base-Backbone interact. energy: -1.094 local terms energy: -179.588669 where: bonds (distance) C4'-P energy: -32.029 bonds (distance) P-C4' energy: -33.941 flat angles C4'-P-C4' energy: -36.107 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -52.690 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -615.002940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.002940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.066410 (E_RNA) where: Base-Base interactions energy: -428.310 where: short stacking energy: -195.206 Base-Backbone interact. energy: -0.059 local terms energy: -186.697450 where: bonds (distance) C4'-P energy: -31.915 bonds (distance) P-C4' energy: -34.715 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -30.030 tors. eta vs tors. theta energy: -56.649 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: 270 Temperature: 1.050000 Total energy: -597.372220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.372220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.403614 (E_RNA) where: Base-Base interactions energy: -425.296 where: short stacking energy: -193.781 Base-Backbone interact. energy: -1.605 local terms energy: -170.502661 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -35.905 flat angles C4'-P-C4' energy: -36.222 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -52.546 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -575.964153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.964153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.010815 (E_RNA) where: Base-Base interactions energy: -397.727 where: short stacking energy: -180.351 Base-Backbone interact. energy: -0.588 local terms energy: -177.695795 where: bonds (distance) C4'-P energy: -29.962 bonds (distance) P-C4' energy: -34.469 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -54.903 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: 1 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -587.318970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.318970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.533007 (E_RNA) where: Base-Base interactions energy: -411.240 where: short stacking energy: -180.427 Base-Backbone interact. energy: -0.635 local terms energy: -175.658020 where: bonds (distance) C4'-P energy: -33.130 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -36.592 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -57.144 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: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -444.583143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.583143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.729639 (E_RNA) where: Base-Base interactions energy: -291.491 where: short stacking energy: -128.993 Base-Backbone interact. energy: -1.710 local terms energy: -151.528944 where: bonds (distance) C4'-P energy: -31.258 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -33.865 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: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -338.839655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.839655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.093291 (E_RNA) where: Base-Base interactions energy: -216.214 where: short stacking energy: -105.732 Base-Backbone interact. energy: -0.221 local terms energy: -122.657964 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -22.830 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -349.797141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.797141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.247574 (E_RNA) where: Base-Base interactions energy: -209.533 where: short stacking energy: -119.466 Base-Backbone interact. energy: 0.195 local terms energy: -140.909030 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -27.641 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: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -311.019248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.019248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.257230 (E_RNA) where: Base-Base interactions energy: -198.527 where: short stacking energy: -95.424 Base-Backbone interact. energy: 1.868 local terms energy: -114.598260 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -20.198 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: 1, replica: 10 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -635.021361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.021361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.110062 (E_RNA) where: Base-Base interactions energy: -442.728 where: short stacking energy: -198.752 Base-Backbone interact. energy: -0.668 local terms energy: -191.714367 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -33.025 flat angles C4'-P-C4' energy: -42.341 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -57.673 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: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -612.308109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.308109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.359676 (E_RNA) where: Base-Base interactions energy: -428.645 where: short stacking energy: -185.000 Base-Backbone interact. energy: -0.312 local terms energy: -183.402700 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -34.974 flat angles C4'-P-C4' energy: -40.749 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -52.008 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: 271 Temperature: 1.000000 Total energy: -608.121830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.121830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.121830 (E_RNA) where: Base-Base interactions energy: -435.033 where: short stacking energy: -193.547 Base-Backbone interact. energy: -1.267 local terms energy: -171.821844 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -36.476 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -52.224 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -613.954400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.954400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.150553 (E_RNA) where: Base-Base interactions energy: -427.131 where: short stacking energy: -188.862 Base-Backbone interact. energy: 0.182 local terms energy: -187.201301 where: bonds (distance) C4'-P energy: -30.279 bonds (distance) P-C4' energy: -37.495 flat angles C4'-P-C4' energy: -36.332 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -57.798 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: 3 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -575.169019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.169019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.664105 (E_RNA) where: Base-Base interactions energy: -393.661 where: short stacking energy: -185.302 Base-Backbone interact. energy: -1.210 local terms energy: -180.792898 where: bonds (distance) C4'-P energy: -34.616 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -36.206 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -55.503 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: 1 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -573.603809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.603809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.798779 (E_RNA) where: Base-Base interactions energy: -404.006 where: short stacking energy: -179.884 Base-Backbone interact. energy: 0.001 local terms energy: -169.793689 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -37.090 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -456.733567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.733567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.880679 (E_RNA) where: Base-Base interactions energy: -308.378 where: short stacking energy: -135.659 Base-Backbone interact. energy: -1.010 local terms energy: -147.493350 where: bonds (distance) C4'-P energy: -33.050 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -33.534 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: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -337.211093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.211093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.273333 (E_RNA) where: Base-Base interactions energy: -207.992 where: short stacking energy: -117.192 Base-Backbone interact. energy: -0.974 local terms energy: -128.307263 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -23.261 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -333.732309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.732309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.766125 (E_RNA) where: Base-Base interactions energy: -206.502 where: short stacking energy: -99.639 Base-Backbone interact. energy: -0.791 local terms energy: -126.473386 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -24.642 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -288.242041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.242041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.365370 (E_RNA) where: Base-Base interactions energy: -178.347 where: short stacking energy: -79.398 Base-Backbone interact. energy: -2.706 local terms energy: -107.312776 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -12.295 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: 6 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -634.889825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.889825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.960723 (E_RNA) where: Base-Base interactions energy: -441.293 where: short stacking energy: -192.262 Base-Backbone interact. energy: -0.391 local terms energy: -193.276712 where: bonds (distance) C4'-P energy: -39.392 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -39.185 flat angles P-C4'-P energy: -28.282 tors. eta vs tors. theta energy: -54.796 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -621.227820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.227820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.319089 (E_RNA) where: Base-Base interactions energy: -434.122 where: short stacking energy: -190.067 Base-Backbone interact. energy: -0.073 local terms energy: -187.123855 where: bonds (distance) C4'-P energy: -34.087 bonds (distance) P-C4' energy: -36.718 flat angles C4'-P-C4' energy: -35.605 flat angles P-C4'-P energy: -28.650 tors. eta vs tors. theta energy: -52.064 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: 9 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -604.490137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.490137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.686650 (E_RNA) where: Base-Base interactions energy: -425.493 where: short stacking energy: -187.267 Base-Backbone interact. energy: -0.655 local terms energy: -178.538607 where: bonds (distance) C4'-P energy: -31.652 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -37.093 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -52.478 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -585.841484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.841484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.957598 (E_RNA) where: Base-Base interactions energy: -410.480 where: short stacking energy: -176.756 Base-Backbone interact. energy: -0.494 local terms energy: -174.983389 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -38.998 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -572.785940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.785940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.225711 (E_RNA) where: Base-Base interactions energy: -389.652 where: short stacking energy: -182.507 Base-Backbone interact. energy: -0.043 local terms energy: -183.530521 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -34.057 flat angles C4'-P-C4' energy: -40.436 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -56.278 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: 1 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -574.529890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.529890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.866571 (E_RNA) where: Base-Base interactions energy: -414.051 where: short stacking energy: -185.768 Base-Backbone interact. energy: -0.014 local terms energy: -160.801642 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -48.301 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: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -484.907282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.907282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.004064 (E_RNA) where: Base-Base interactions energy: -336.342 where: short stacking energy: -157.166 Base-Backbone interact. energy: -0.639 local terms energy: -148.022777 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -36.965 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -39.178 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: 7 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -353.691086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.691086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.356524 (E_RNA) where: Base-Base interactions energy: -220.286 where: short stacking energy: -112.651 Base-Backbone interact. energy: -0.235 local terms energy: -133.835338 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -33.654 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -312.491965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.491965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.071930 (E_RNA) where: Base-Base interactions energy: -181.248 where: short stacking energy: -89.528 Base-Backbone interact. energy: -0.288 local terms energy: -131.535806 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -22.009 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: 10, replica: 2 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -298.513508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.513508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.805335 (E_RNA) where: Base-Base interactions energy: -178.841 where: short stacking energy: -93.291 Base-Backbone interact. energy: -0.527 local terms energy: -119.437484 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -19.437 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: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -624.340834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.340834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.431610 (E_RNA) where: Base-Base interactions energy: -431.644 where: short stacking energy: -197.815 Base-Backbone interact. energy: -0.004 local terms energy: -192.783851 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -38.151 flat angles C4'-P-C4' energy: -39.735 flat angles P-C4'-P energy: -32.341 tors. eta vs tors. theta energy: -55.612 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -619.443541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.443541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.453817 (E_RNA) where: Base-Base interactions energy: -442.540 where: short stacking energy: -196.136 Base-Backbone interact. energy: -0.431 local terms energy: -176.482664 where: bonds (distance) C4'-P energy: -32.324 bonds (distance) P-C4' energy: -34.185 flat angles C4'-P-C4' energy: -36.797 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -51.299 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -623.696199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.696199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.819953 (E_RNA) where: Base-Base interactions energy: -431.140 where: short stacking energy: -184.014 Base-Backbone interact. energy: -0.030 local terms energy: -192.649596 where: bonds (distance) C4'-P energy: -33.103 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -41.326 flat angles P-C4'-P energy: -34.291 tors. eta vs tors. theta energy: -50.496 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: 3 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -588.748525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.748525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.428003 (E_RNA) where: Base-Base interactions energy: -413.553 where: short stacking energy: -184.508 Base-Backbone interact. energy: -0.141 local terms energy: -175.734936 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -56.952 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: 5, replica: 4 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -590.111477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.111477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.144452 (E_RNA) where: Base-Base interactions energy: -411.362 where: short stacking energy: -181.947 Base-Backbone interact. energy: -0.003 local terms energy: -178.779238 where: bonds (distance) C4'-P energy: -32.205 bonds (distance) P-C4' energy: -32.599 flat angles C4'-P-C4' energy: -36.951 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -589.832176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.832176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.839964 (E_RNA) where: Base-Base interactions energy: -407.308 where: short stacking energy: -171.865 Base-Backbone interact. energy: -0.076 local terms energy: -182.455526 where: bonds (distance) C4'-P energy: -33.739 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -38.214 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: -53.820 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -440.616006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.616006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.700696 (E_RNA) where: Base-Base interactions energy: -289.150 where: short stacking energy: -155.833 Base-Backbone interact. energy: -0.202 local terms energy: -151.348774 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -38.936 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -416.755893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.755893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.223422 (E_RNA) where: Base-Base interactions energy: -281.488 where: short stacking energy: -131.354 Base-Backbone interact. energy: -0.399 local terms energy: -135.335797 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -34.120 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: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -320.755345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.755345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.877520 (E_RNA) where: Base-Base interactions energy: -196.523 where: short stacking energy: -102.524 Base-Backbone interact. energy: -0.163 local terms energy: -124.191785 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -22.397 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: 2 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -319.298813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.298813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.618462 (E_RNA) where: Base-Base interactions energy: -198.083 where: short stacking energy: -102.990 Base-Backbone interact. energy: -1.550 local terms energy: -119.985435 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -21.211 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -633.564562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.564562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.581968 (E_RNA) where: Base-Base interactions energy: -448.454 where: short stacking energy: -203.905 Base-Backbone interact. energy: -0.171 local terms energy: -184.957129 where: bonds (distance) C4'-P energy: -33.135 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -40.143 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -56.538 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: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -617.568998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.568998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.820832 (E_RNA) where: Base-Base interactions energy: -425.639 where: short stacking energy: -190.237 Base-Backbone interact. energy: -0.132 local terms energy: -192.049530 where: bonds (distance) C4'-P energy: -37.630 bonds (distance) P-C4' energy: -36.725 flat angles C4'-P-C4' energy: -40.036 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -50.966 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: 10 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -598.047744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.047744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.124072 (E_RNA) where: Base-Base interactions energy: -421.424 where: short stacking energy: -186.094 Base-Backbone interact. energy: -0.753 local terms energy: -175.946477 where: bonds (distance) C4'-P energy: -36.375 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -35.024 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -47.921 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: 274 Temperature: 1.050000 Total energy: -569.516535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.516535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.579653 (E_RNA) where: Base-Base interactions energy: -386.784 where: short stacking energy: -185.761 Base-Backbone interact. energy: -0.005 local terms energy: -182.790686 where: bonds (distance) C4'-P energy: -30.568 bonds (distance) P-C4' energy: -38.766 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -29.192 tors. eta vs tors. theta energy: -51.302 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: 274 Temperature: 1.100000 Total energy: -597.485784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.485784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.583136 (E_RNA) where: Base-Base interactions energy: -424.134 where: short stacking energy: -187.737 Base-Backbone interact. energy: -0.163 local terms energy: -173.286155 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -29.084 tors. eta vs tors. theta energy: -52.483 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: 1 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -599.634542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.634542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.721397 (E_RNA) where: Base-Base interactions energy: -418.601 where: short stacking energy: -193.151 Base-Backbone interact. energy: -0.640 local terms energy: -180.480022 where: bonds (distance) C4'-P energy: -34.030 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -38.281 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -481.366592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.366592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.581907 (E_RNA) where: Base-Base interactions energy: -331.871 where: short stacking energy: -137.240 Base-Backbone interact. energy: -0.270 local terms energy: -149.441082 where: bonds (distance) C4'-P energy: -35.172 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -43.193 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: 274 Temperature: 1.250000 Total energy: -431.146798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.146798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.344516 (E_RNA) where: Base-Base interactions energy: -289.422 where: short stacking energy: -138.292 Base-Backbone interact. energy: 0.860 local terms energy: -142.781811 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -36.497 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: 2 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -328.875061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.875061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.124261 (E_RNA) where: Base-Base interactions energy: -199.863 where: short stacking energy: -106.306 Base-Backbone interact. energy: 1.813 local terms energy: -131.074817 where: bonds (distance) C4'-P energy: -35.723 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -20.386 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: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -305.130770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.130770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.284627 (E_RNA) where: Base-Base interactions energy: -194.169 where: short stacking energy: -96.605 Base-Backbone interact. energy: -0.325 local terms energy: -110.790673 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -20.153 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: 9 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -640.237083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.237083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.329013 (E_RNA) where: Base-Base interactions energy: -444.899 where: short stacking energy: -191.178 Base-Backbone interact. energy: -0.307 local terms energy: -195.122720 where: bonds (distance) C4'-P energy: -40.437 bonds (distance) P-C4' energy: -33.315 flat angles C4'-P-C4' energy: -39.414 flat angles P-C4'-P energy: -28.691 tors. eta vs tors. theta energy: -53.266 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -616.164817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.164817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.172587 (E_RNA) where: Base-Base interactions energy: -437.852 where: short stacking energy: -198.568 Base-Backbone interact. energy: -0.042 local terms energy: -178.279040 where: bonds (distance) C4'-P energy: -32.526 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -37.498 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -53.250 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -597.551064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.551064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.810402 (E_RNA) where: Base-Base interactions energy: -420.416 where: short stacking energy: -184.673 Base-Backbone interact. energy: 0.707 local terms energy: -178.101495 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -33.178 flat angles C4'-P-C4' energy: -36.709 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: -51.886 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -609.544881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.544881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.605213 (E_RNA) where: Base-Base interactions energy: -429.859 where: short stacking energy: -192.324 Base-Backbone interact. energy: 0.695 local terms energy: -180.441240 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -41.018 flat angles P-C4'-P energy: -27.709 tors. eta vs tors. theta energy: -52.853 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: 275 Temperature: 1.100000 Total energy: -552.802407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.802407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.836459 (E_RNA) where: Base-Base interactions energy: -392.824 where: short stacking energy: -177.829 Base-Backbone interact. energy: 1.257 local terms energy: -161.269443 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -52.384 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: 275 Temperature: 1.150000 Total energy: -577.179025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.179025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.200719 (E_RNA) where: Base-Base interactions energy: -405.682 where: short stacking energy: -173.225 Base-Backbone interact. energy: -0.795 local terms energy: -170.723847 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -33.447 flat angles C4'-P-C4' energy: -36.124 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -49.211 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: 275 Temperature: 1.200000 Total energy: -485.640658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.640658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.176604 (E_RNA) where: Base-Base interactions energy: -331.384 where: short stacking energy: -145.168 Base-Backbone interact. energy: 2.162 local terms energy: -156.954489 where: bonds (distance) C4'-P energy: -31.160 bonds (distance) P-C4' energy: -34.962 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -38.828 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: 8, replica: 2 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -356.774690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.774690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.395595 (E_RNA) where: Base-Base interactions energy: -217.240 where: short stacking energy: -123.970 Base-Backbone interact. energy: -0.634 local terms energy: -139.521872 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -35.261 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -27.011 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: 5 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -420.378987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.378987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.672396 (E_RNA) where: Base-Base interactions energy: -280.241 where: short stacking energy: -126.847 Base-Backbone interact. energy: -2.072 local terms energy: -138.358586 where: bonds (distance) C4'-P energy: -33.750 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -33.622 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -307.420780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.420780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.784287 (E_RNA) where: Base-Base interactions energy: -185.557 where: short stacking energy: -85.251 Base-Backbone interact. energy: 4.366 local terms energy: -126.593722 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -11.299 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -632.286906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.286906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.390622 (E_RNA) where: Base-Base interactions energy: -448.139 where: short stacking energy: -196.189 Base-Backbone interact. energy: -0.354 local terms energy: -183.898000 where: bonds (distance) C4'-P energy: -36.209 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -37.115 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -53.969 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -633.753539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.753539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.782223 (E_RNA) where: Base-Base interactions energy: -440.065 where: short stacking energy: -191.093 Base-Backbone interact. energy: -0.259 local terms energy: -193.458052 where: bonds (distance) C4'-P energy: -36.482 bonds (distance) P-C4' energy: -35.091 flat angles C4'-P-C4' energy: -39.440 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -55.048 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: 276 Temperature: 1.000000 Total energy: -617.879317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.879317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.132176 (E_RNA) where: Base-Base interactions energy: -436.359 where: short stacking energy: -191.748 Base-Backbone interact. energy: -0.125 local terms energy: -181.647876 where: bonds (distance) C4'-P energy: -34.144 bonds (distance) P-C4' energy: -35.160 flat angles C4'-P-C4' energy: -36.227 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -49.867 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: 10 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -583.238715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.238715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.282823 (E_RNA) where: Base-Base interactions energy: -412.069 where: short stacking energy: -178.903 Base-Backbone interact. energy: -0.480 local terms energy: -170.733744 where: bonds (distance) C4'-P energy: -31.541 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -36.684 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -596.500273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.500273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.668831 (E_RNA) where: Base-Base interactions energy: -427.709 where: short stacking energy: -194.037 Base-Backbone interact. energy: -0.018 local terms energy: -168.942073 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -38.179 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -55.318 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: 276 Temperature: 1.150000 Total energy: -559.461655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.461655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.498636 (E_RNA) where: Base-Base interactions energy: -386.336 where: short stacking energy: -182.941 Base-Backbone interact. energy: -0.934 local terms energy: -172.228737 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -53.850 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -489.627939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.627939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.769813 (E_RNA) where: Base-Base interactions energy: -339.294 where: short stacking energy: -142.920 Base-Backbone interact. energy: -0.633 local terms energy: -149.843010 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -34.643 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: 2 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -356.063309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.063309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.463742 (E_RNA) where: Base-Base interactions energy: -230.179 where: short stacking energy: -105.279 Base-Backbone interact. energy: 0.023 local terms energy: -126.307887 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -25.236 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: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -374.611397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.611397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.244715 (E_RNA) where: Base-Base interactions energy: -261.278 where: short stacking energy: -103.252 Base-Backbone interact. energy: -1.017 local terms energy: -112.949844 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -18.813 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -316.699830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.699830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.742651 (E_RNA) where: Base-Base interactions energy: -195.392 where: short stacking energy: -90.522 Base-Backbone interact. energy: -0.990 local terms energy: -120.359988 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -15.277 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -639.956645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.956645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.979371 (E_RNA) where: Base-Base interactions energy: -448.004 where: short stacking energy: -202.662 Base-Backbone interact. energy: 0.429 local terms energy: -192.403672 where: bonds (distance) C4'-P energy: -32.302 bonds (distance) P-C4' energy: -35.790 flat angles C4'-P-C4' energy: -38.744 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -56.634 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: 277 Temperature: 0.950000 Total energy: -629.030514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.030514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.039471 (E_RNA) where: Base-Base interactions energy: -434.816 where: short stacking energy: -184.059 Base-Backbone interact. energy: -1.059 local terms energy: -193.164196 where: bonds (distance) C4'-P energy: -37.459 bonds (distance) P-C4' energy: -33.525 flat angles C4'-P-C4' energy: -42.389 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -55.043 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -610.146212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.146212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.148011 (E_RNA) where: Base-Base interactions energy: -430.303 where: short stacking energy: -192.930 Base-Backbone interact. energy: -0.011 local terms energy: -179.833838 where: bonds (distance) C4'-P energy: -33.065 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -40.428 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -51.487 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: 1 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -611.967567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.967567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.989258 (E_RNA) where: Base-Base interactions energy: -424.619 where: short stacking energy: -197.021 Base-Backbone interact. energy: 0.210 local terms energy: -187.579925 where: bonds (distance) C4'-P energy: -30.960 bonds (distance) P-C4' energy: -35.485 flat angles C4'-P-C4' energy: -37.341 flat angles P-C4'-P energy: -28.456 tors. eta vs tors. theta energy: -55.337 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: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -589.635650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.635650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.908197 (E_RNA) where: Base-Base interactions energy: -425.285 where: short stacking energy: -191.406 Base-Backbone interact. energy: -0.490 local terms energy: -164.132328 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -36.812 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -557.792853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.792853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.255928 (E_RNA) where: Base-Base interactions energy: -386.584 where: short stacking energy: -173.911 Base-Backbone interact. energy: -1.094 local terms energy: -170.577470 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -33.341 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -53.659 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: 7, replica: 7 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -439.503700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.503700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.630267 (E_RNA) where: Base-Base interactions energy: -295.798 where: short stacking energy: -135.176 Base-Backbone interact. energy: 2.166 local terms energy: -145.998541 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -39.148 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -415.453685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.453685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.669653 (E_RNA) where: Base-Base interactions energy: -283.609 where: short stacking energy: -112.182 Base-Backbone interact. energy: -0.132 local terms energy: -131.928718 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -35.862 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -324.819967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.819967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.057357 (E_RNA) where: Base-Base interactions energy: -202.378 where: short stacking energy: -100.383 Base-Backbone interact. energy: -0.199 local terms energy: -122.480312 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -20.139 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: 277 Temperature: 1.350000 Total energy: -320.201612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.201612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.722075 (E_RNA) where: Base-Base interactions energy: -188.265 where: short stacking energy: -98.835 Base-Backbone interact. energy: -0.127 local terms energy: -132.330457 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -19.026 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -636.576617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.576617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.613692 (E_RNA) where: Base-Base interactions energy: -441.361 where: short stacking energy: -190.327 Base-Backbone interact. energy: -0.244 local terms energy: -195.008987 where: bonds (distance) C4'-P energy: -37.391 bonds (distance) P-C4' energy: -35.319 flat angles C4'-P-C4' energy: -41.024 flat angles P-C4'-P energy: -29.960 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -629.747728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.747728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.782260 (E_RNA) where: Base-Base interactions energy: -434.784 where: short stacking energy: -195.522 Base-Backbone interact. energy: -0.286 local terms energy: -194.712117 where: bonds (distance) C4'-P energy: -33.663 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -41.541 flat angles P-C4'-P energy: -30.884 tors. eta vs tors. theta energy: -56.705 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -616.919566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.919566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.011914 (E_RNA) where: Base-Base interactions energy: -430.018 where: short stacking energy: -193.270 Base-Backbone interact. energy: -0.499 local terms energy: -186.495301 where: bonds (distance) C4'-P energy: -33.661 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -37.112 flat angles P-C4'-P energy: -30.714 tors. eta vs tors. theta energy: -56.671 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: 278 Temperature: 1.050000 Total energy: -598.415693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.415693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.626481 (E_RNA) where: Base-Base interactions energy: -418.322 where: short stacking energy: -179.962 Base-Backbone interact. energy: -0.599 local terms energy: -179.705173 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -37.872 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -52.039 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -570.529182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.529182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.675189 (E_RNA) where: Base-Base interactions energy: -391.961 where: short stacking energy: -187.252 Base-Backbone interact. energy: -0.004 local terms energy: -178.710781 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -36.628 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -55.617 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -581.526340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.526340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.590055 (E_RNA) where: Base-Base interactions energy: -418.772 where: short stacking energy: -179.018 Base-Backbone interact. energy: -0.075 local terms energy: -162.743582 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -32.346 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -471.981483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.981483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.166105 (E_RNA) where: Base-Base interactions energy: -333.142 where: short stacking energy: -157.401 Base-Backbone interact. energy: 0.035 local terms energy: -139.059181 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -37.986 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -412.317741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.317741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.459556 (E_RNA) where: Base-Base interactions energy: -271.403 where: short stacking energy: -140.982 Base-Backbone interact. energy: -0.663 local terms energy: -140.393207 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -29.712 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: 2 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -323.520772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.520772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.674986 (E_RNA) where: Base-Base interactions energy: -211.323 where: short stacking energy: -99.695 Base-Backbone interact. energy: -0.134 local terms energy: -112.218136 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -17.475 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: 278 Temperature: 1.350000 Total energy: -338.113667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.113667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.712710 (E_RNA) where: Base-Base interactions energy: -214.725 where: short stacking energy: -114.516 Base-Backbone interact. energy: -0.871 local terms energy: -123.116650 where: bonds (distance) C4'-P energy: -33.771 bonds (distance) P-C4' energy: -34.817 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -14.917 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: 279 Temperature: 0.900000 Total energy: -640.157862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.157862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.207116 (E_RNA) where: Base-Base interactions energy: -451.853 where: short stacking energy: -200.911 Base-Backbone interact. energy: -0.583 local terms energy: -187.770742 where: bonds (distance) C4'-P energy: -31.691 bonds (distance) P-C4' energy: -36.992 flat angles C4'-P-C4' energy: -38.893 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -55.240 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -635.246490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.246490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.307786 (E_RNA) where: Base-Base interactions energy: -452.710 where: short stacking energy: -197.728 Base-Backbone interact. energy: -0.175 local terms energy: -182.423162 where: bonds (distance) C4'-P energy: -32.977 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -38.975 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -56.169 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: 279 Temperature: 1.000000 Total energy: -604.686861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.686861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.738216 (E_RNA) where: Base-Base interactions energy: -428.755 where: short stacking energy: -191.951 Base-Backbone interact. energy: 0.606 local terms energy: -176.589053 where: bonds (distance) C4'-P energy: -34.723 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -39.266 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -53.930 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -598.928953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.928953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.132176 (E_RNA) where: Base-Base interactions energy: -430.324 where: short stacking energy: -188.283 Base-Backbone interact. energy: -0.026 local terms energy: -168.782188 where: bonds (distance) C4'-P energy: -33.560 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -555.412599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.412599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.662125 (E_RNA) where: Base-Base interactions energy: -395.715 where: short stacking energy: -182.561 Base-Backbone interact. energy: -0.021 local terms energy: -159.926204 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -54.120 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -562.558540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.558540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.608135 (E_RNA) where: Base-Base interactions energy: -408.670 where: short stacking energy: -177.450 Base-Backbone interact. energy: -0.107 local terms energy: -153.831040 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -46.614 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -509.788083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.788083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.049737 (E_RNA) where: Base-Base interactions energy: -353.301 where: short stacking energy: -148.504 Base-Backbone interact. energy: -1.083 local terms energy: -155.665884 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -394.955288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.955288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.038755 (E_RNA) where: Base-Base interactions energy: -272.602 where: short stacking energy: -113.810 Base-Backbone interact. energy: -0.913 local terms energy: -121.523564 where: bonds (distance) C4'-P energy: -31.899 bonds (distance) P-C4' energy: -13.656 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -27.090 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -359.514949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.514949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.431877 (E_RNA) where: Base-Base interactions energy: -229.198 where: short stacking energy: -115.772 Base-Backbone interact. energy: -0.242 local terms energy: -130.991720 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -29.593 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -318.213053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.213053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.356904 (E_RNA) where: Base-Base interactions energy: -200.986 where: short stacking energy: -89.605 Base-Backbone interact. energy: -0.547 local terms energy: -116.824197 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -22.332 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -637.708400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.708400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.747159 (E_RNA) where: Base-Base interactions energy: -446.175 where: short stacking energy: -199.235 Base-Backbone interact. energy: -0.491 local terms energy: -191.080695 where: bonds (distance) C4'-P energy: -35.433 bonds (distance) P-C4' energy: -33.704 flat angles C4'-P-C4' energy: -40.968 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -57.099 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -627.299129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.299129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.319780 (E_RNA) where: Base-Base interactions energy: -443.016 where: short stacking energy: -201.387 Base-Backbone interact. energy: -0.959 local terms energy: -183.345240 where: bonds (distance) C4'-P energy: -31.788 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -36.961 flat angles P-C4'-P energy: -30.064 tors. eta vs tors. theta energy: -54.137 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -605.869811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.869811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.914509 (E_RNA) where: Base-Base interactions energy: -432.558 where: short stacking energy: -189.269 Base-Backbone interact. energy: -0.106 local terms energy: -173.250851 where: bonds (distance) C4'-P energy: -31.913 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -53.234 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -605.774271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.774271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.009887 (E_RNA) where: Base-Base interactions energy: -428.514 where: short stacking energy: -185.514 Base-Backbone interact. energy: -0.372 local terms energy: -177.124200 where: bonds (distance) C4'-P energy: -30.245 bonds (distance) P-C4' energy: -37.540 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -53.198 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -586.694216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.694216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.099198 (E_RNA) where: Base-Base interactions energy: -408.954 where: short stacking energy: -176.613 Base-Backbone interact. energy: -0.048 local terms energy: -178.097928 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -37.538 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -51.252 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: 280 Temperature: 1.150000 Total energy: -557.471048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.471048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.673105 (E_RNA) where: Base-Base interactions energy: -388.278 where: short stacking energy: -187.375 Base-Backbone interact. energy: -0.600 local terms energy: -168.795151 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -55.980 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -472.907216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.907216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.064420 (E_RNA) where: Base-Base interactions energy: -325.674 where: short stacking energy: -146.633 Base-Backbone interact. energy: -0.085 local terms energy: -147.304553 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -35.754 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -36.855 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: 5 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -434.705978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.705978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.841899 (E_RNA) where: Base-Base interactions energy: -294.291 where: short stacking energy: -125.008 Base-Backbone interact. energy: 0.703 local terms energy: -141.254401 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -33.388 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -321.318086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.318086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.342648 (E_RNA) where: Base-Base interactions energy: -212.056 where: short stacking energy: -112.066 Base-Backbone interact. energy: -0.835 local terms energy: -108.450975 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -17.145 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: 2 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -372.039273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.039273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.570922 (E_RNA) where: Base-Base interactions energy: -245.157 where: short stacking energy: -109.874 Base-Backbone interact. energy: -0.707 local terms energy: -126.707053 where: bonds (distance) C4'-P energy: -34.328 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -22.551 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: 1, replica: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -629.421940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.421940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.500387 (E_RNA) where: Base-Base interactions energy: -440.065 where: short stacking energy: -195.788 Base-Backbone interact. energy: 1.141 local terms energy: -190.576327 where: bonds (distance) C4'-P energy: -33.269 bonds (distance) P-C4' energy: -33.161 flat angles C4'-P-C4' energy: -40.900 flat angles P-C4'-P energy: -28.492 tors. eta vs tors. theta energy: -54.754 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -616.756742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.756742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.824972 (E_RNA) where: Base-Base interactions energy: -433.400 where: short stacking energy: -193.081 Base-Backbone interact. energy: -0.130 local terms energy: -183.294941 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -33.703 flat angles C4'-P-C4' energy: -40.046 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -56.611 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -619.689144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.689144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.689144 (E_RNA) where: Base-Base interactions energy: -432.721 where: short stacking energy: -195.125 Base-Backbone interact. energy: -1.465 local terms energy: -185.503214 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -33.531 flat angles C4'-P-C4' energy: -36.383 flat angles P-C4'-P energy: -30.481 tors. eta vs tors. theta energy: -54.117 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: 4, replica: 10 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -604.705205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.705205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.907872 (E_RNA) where: Base-Base interactions energy: -424.915 where: short stacking energy: -189.204 Base-Backbone interact. energy: -0.324 local terms energy: -179.669016 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -34.590 flat angles C4'-P-C4' energy: -36.985 flat angles P-C4'-P energy: -28.231 tors. eta vs tors. theta energy: -52.889 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -597.354594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.354594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.613218 (E_RNA) where: Base-Base interactions energy: -426.262 where: short stacking energy: -197.743 Base-Backbone interact. energy: -0.698 local terms energy: -170.653017 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -38.211 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -54.934 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -560.878783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.878783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.306983 (E_RNA) where: Base-Base interactions energy: -393.819 where: short stacking energy: -181.636 Base-Backbone interact. energy: -0.006 local terms energy: -167.481743 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -35.425 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -56.345 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: 7, replica: 7 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -501.095138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.095138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.230691 (E_RNA) where: Base-Base interactions energy: -349.778 where: short stacking energy: -156.746 Base-Backbone interact. energy: -0.630 local terms energy: -150.823139 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -48.231 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: 5 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -430.554732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.554732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.744490 (E_RNA) where: Base-Base interactions energy: -292.244 where: short stacking energy: -124.445 Base-Backbone interact. energy: -1.217 local terms energy: -137.283840 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -33.633 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -317.913702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.913702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.215225 (E_RNA) where: Base-Base interactions energy: -194.193 where: short stacking energy: -96.634 Base-Backbone interact. energy: -0.207 local terms energy: -123.815615 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -34.563 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -17.666 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -378.708106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.708106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.964048 (E_RNA) where: Base-Base interactions energy: -255.680 where: short stacking energy: -119.362 Base-Backbone interact. energy: 1.031 local terms energy: -124.314765 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -30.980 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: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -640.054891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.054891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.166399 (E_RNA) where: Base-Base interactions energy: -450.518 where: short stacking energy: -192.304 Base-Backbone interact. energy: -0.880 local terms energy: -188.767582 where: bonds (distance) C4'-P energy: -38.366 bonds (distance) P-C4' energy: -35.296 flat angles C4'-P-C4' energy: -40.159 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -50.743 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: 6 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -623.526598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.526598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.593684 (E_RNA) where: Base-Base interactions energy: -436.535 where: short stacking energy: -198.687 Base-Backbone interact. energy: -0.345 local terms energy: -186.713856 where: bonds (distance) C4'-P energy: -33.130 bonds (distance) P-C4' energy: -35.232 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -56.063 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: 282 Temperature: 1.000000 Total energy: -599.338201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.338201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.488930 (E_RNA) where: Base-Base interactions energy: -422.138 where: short stacking energy: -194.302 Base-Backbone interact. energy: -0.605 local terms energy: -176.746144 where: bonds (distance) C4'-P energy: -34.935 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -39.861 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -51.889 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -618.379621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.379621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.566277 (E_RNA) where: Base-Base interactions energy: -444.227 where: short stacking energy: -194.253 Base-Backbone interact. energy: -1.352 local terms energy: -172.987266 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -34.572 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -54.299 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -598.616995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.616995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.677924 (E_RNA) where: Base-Base interactions energy: -420.319 where: short stacking energy: -177.085 Base-Backbone interact. energy: -0.359 local terms energy: -177.999995 where: bonds (distance) C4'-P energy: -37.049 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -39.969 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -547.304984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.304984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.403551 (E_RNA) where: Base-Base interactions energy: -383.610 where: short stacking energy: -173.965 Base-Backbone interact. energy: -0.233 local terms energy: -163.560748 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -32.266 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -51.021 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -496.061763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.061763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.171162 (E_RNA) where: Base-Base interactions energy: -351.951 where: short stacking energy: -140.566 Base-Backbone interact. energy: -0.388 local terms energy: -143.832712 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -33.415 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -39.939 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: 282 Temperature: 1.250000 Total energy: -436.951105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.951105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.998736 (E_RNA) where: Base-Base interactions energy: -296.891 where: short stacking energy: -117.062 Base-Backbone interact. energy: -0.517 local terms energy: -139.591443 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -33.610 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: 2 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -335.473216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.473216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.839263 (E_RNA) where: Base-Base interactions energy: -211.908 where: short stacking energy: -96.721 Base-Backbone interact. energy: 0.974 local terms energy: -124.905844 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -35.659 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -19.642 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: 10, replica: 8 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -306.841306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.841306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.247743 (E_RNA) where: Base-Base interactions energy: -175.575 where: short stacking energy: -94.757 Base-Backbone interact. energy: 1.615 local terms energy: -133.287888 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -18.435 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: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -632.485914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.485914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.687203 (E_RNA) where: Base-Base interactions energy: -443.224 where: short stacking energy: -193.426 Base-Backbone interact. energy: -0.397 local terms energy: -189.066335 where: bonds (distance) C4'-P energy: -32.304 bonds (distance) P-C4' energy: -34.624 flat angles C4'-P-C4' energy: -37.339 flat angles P-C4'-P energy: -30.824 tors. eta vs tors. theta energy: -53.975 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: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -606.266647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.266647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.339693 (E_RNA) where: Base-Base interactions energy: -422.869 where: short stacking energy: -181.315 Base-Backbone interact. energy: -0.264 local terms energy: -183.206450 where: bonds (distance) C4'-P energy: -31.831 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -41.718 flat angles P-C4'-P energy: -28.544 tors. eta vs tors. theta energy: -49.430 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: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -608.452984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.452984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.462427 (E_RNA) where: Base-Base interactions energy: -439.781 where: short stacking energy: -193.042 Base-Backbone interact. energy: -0.287 local terms energy: -168.394278 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -36.936 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -55.304 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: 1 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -609.676681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.676681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.790902 (E_RNA) where: Base-Base interactions energy: -422.642 where: short stacking energy: -184.228 Base-Backbone interact. energy: -0.311 local terms energy: -186.838234 where: bonds (distance) C4'-P energy: -34.920 bonds (distance) P-C4' energy: -35.188 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -28.778 tors. eta vs tors. theta energy: -52.868 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -594.585493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.585493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.803440 (E_RNA) where: Base-Base interactions energy: -415.957 where: short stacking energy: -186.411 Base-Backbone interact. energy: 1.273 local terms energy: -180.118667 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -37.371 flat angles C4'-P-C4' energy: -39.084 flat angles P-C4'-P energy: -27.676 tors. eta vs tors. theta energy: -52.273 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: 3 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -567.758240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.758240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.778375 (E_RNA) where: Base-Base interactions energy: -388.584 where: short stacking energy: -181.379 Base-Backbone interact. energy: -0.578 local terms energy: -178.615591 where: bonds (distance) C4'-P energy: -30.274 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -38.153 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -57.960 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: 283 Temperature: 1.200000 Total energy: -536.308003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.308003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.833678 (E_RNA) where: Base-Base interactions energy: -382.838 where: short stacking energy: -165.693 Base-Backbone interact. energy: -0.682 local terms energy: -153.313324 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -28.925 tors. eta vs tors. theta energy: -49.121 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: 8, replica: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -398.831258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.831258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.425399 (E_RNA) where: Base-Base interactions energy: -268.724 where: short stacking energy: -136.255 Base-Backbone interact. energy: -0.141 local terms energy: -130.560966 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -38.028 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: 283 Temperature: 1.300000 Total energy: -369.240325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.240325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.535118 (E_RNA) where: Base-Base interactions energy: -238.210 where: short stacking energy: -99.782 Base-Backbone interact. energy: -0.253 local terms energy: -131.072399 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -34.648 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -14.969 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: 10, replica: 8 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -301.600363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.600363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.705607 (E_RNA) where: Base-Base interactions energy: -172.006 where: short stacking energy: -81.548 Base-Backbone interact. energy: -0.281 local terms energy: -129.418624 where: bonds (distance) C4'-P energy: -32.888 bonds (distance) P-C4' energy: -31.984 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -20.940 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -628.968805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.968805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.980314 (E_RNA) where: Base-Base interactions energy: -449.528 where: short stacking energy: -197.711 Base-Backbone interact. energy: -0.011 local terms energy: -179.442073 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -32.434 flat angles C4'-P-C4' energy: -36.968 flat angles P-C4'-P energy: -29.689 tors. eta vs tors. theta energy: -54.832 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: 284 Temperature: 0.950000 Total energy: -625.573803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.573803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.637210 (E_RNA) where: Base-Base interactions energy: -433.228 where: short stacking energy: -188.669 Base-Backbone interact. energy: 0.064 local terms energy: -192.473464 where: bonds (distance) C4'-P energy: -30.998 bonds (distance) P-C4' energy: -36.065 flat angles C4'-P-C4' energy: -40.982 flat angles P-C4'-P energy: -31.151 tors. eta vs tors. theta energy: -53.278 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -606.021403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.021403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.053107 (E_RNA) where: Base-Base interactions energy: -436.824 where: short stacking energy: -192.795 Base-Backbone interact. energy: -1.113 local terms energy: -168.116362 where: bonds (distance) C4'-P energy: -32.693 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -51.578 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -592.272185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.272185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.506979 (E_RNA) where: Base-Base interactions energy: -416.624 where: short stacking energy: -184.295 Base-Backbone interact. energy: -0.779 local terms energy: -175.103948 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -34.299 flat angles C4'-P-C4' energy: -35.702 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -50.825 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: 10 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -591.156999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.156999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.250865 (E_RNA) where: Base-Base interactions energy: -422.974 where: short stacking energy: -188.300 Base-Backbone interact. energy: -0.201 local terms energy: -168.075766 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -38.415 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -55.466 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -566.178706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.178706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.238624 (E_RNA) where: Base-Base interactions energy: -382.504 where: short stacking energy: -187.248 Base-Backbone interact. energy: -0.181 local terms energy: -183.553862 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -40.444 flat angles P-C4'-P energy: -28.352 tors. eta vs tors. theta energy: -58.355 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: 7 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -555.205103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.205103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.320225 (E_RNA) where: Base-Base interactions energy: -394.048 where: short stacking energy: -169.078 Base-Backbone interact. energy: 0.180 local terms energy: -161.451865 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -52.985 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: 2 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -361.113748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.113748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.147753 (E_RNA) where: Base-Base interactions energy: -226.569 where: short stacking energy: -110.672 Base-Backbone interact. energy: -0.177 local terms energy: -134.401595 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -36.869 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -28.896 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -353.322771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.322771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.632176 (E_RNA) where: Base-Base interactions energy: -228.784 where: short stacking energy: -103.812 Base-Backbone interact. energy: -0.676 local terms energy: -124.171877 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -22.447 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -322.997288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.997288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.260383 (E_RNA) where: Base-Base interactions energy: -218.907 where: short stacking energy: -104.259 Base-Backbone interact. energy: -0.395 local terms energy: -103.958233 where: bonds (distance) C4'-P energy: -13.854 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -10.015 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: 1, replica: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -625.479205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.479205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.525966 (E_RNA) where: Base-Base interactions energy: -435.397 where: short stacking energy: -195.203 Base-Backbone interact. energy: -0.853 local terms energy: -189.276239 where: bonds (distance) C4'-P energy: -32.883 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -41.758 flat angles P-C4'-P energy: -30.218 tors. eta vs tors. theta energy: -53.264 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -626.356462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.356462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.528659 (E_RNA) where: Base-Base interactions energy: -431.143 where: short stacking energy: -192.860 Base-Backbone interact. energy: 3.023 local terms energy: -198.408305 where: bonds (distance) C4'-P energy: -34.319 bonds (distance) P-C4' energy: -38.544 flat angles C4'-P-C4' energy: -39.800 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -57.664 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -630.401281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.401281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.743920 (E_RNA) where: Base-Base interactions energy: -440.950 where: short stacking energy: -200.468 Base-Backbone interact. energy: -0.525 local terms energy: -189.268901 where: bonds (distance) C4'-P energy: -35.981 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -37.994 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -54.737 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: 4, replica: 1 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -605.980461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.980461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.221581 (E_RNA) where: Base-Base interactions energy: -427.885 where: short stacking energy: -186.977 Base-Backbone interact. energy: -1.469 local terms energy: -176.868107 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -39.246 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -51.937 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -583.509017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.509017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.593073 (E_RNA) where: Base-Base interactions energy: -412.814 where: short stacking energy: -184.044 Base-Backbone interact. energy: -0.126 local terms energy: -170.652887 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -33.669 flat angles C4'-P-C4' energy: -41.190 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -48.332 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: 3 ===================================== Write number: 285 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: -570.882434 (E_RNA) where: Base-Base interactions energy: -391.371 where: short stacking energy: -191.115 Base-Backbone interact. energy: -0.299 local terms energy: -179.212503 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -40.683 flat angles P-C4'-P energy: -27.810 tors. eta vs tors. theta energy: -57.496 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: 7, replica: 7 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -555.566984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.566984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.136022 (E_RNA) where: Base-Base interactions energy: -391.135 where: short stacking energy: -173.922 Base-Backbone interact. energy: -0.478 local terms energy: -164.522987 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -51.238 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: 8, replica: 5 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -353.119019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.119019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.514462 (E_RNA) where: Base-Base interactions energy: -221.843 where: short stacking energy: -106.701 Base-Backbone interact. energy: -0.405 local terms energy: -131.266250 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -24.685 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: 9, replica: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -324.654452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.654452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.850912 (E_RNA) where: Base-Base interactions energy: -213.631 where: short stacking energy: -103.290 Base-Backbone interact. energy: -0.126 local terms energy: -111.093638 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -10.156 tors. eta vs tors. theta energy: -16.207 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -303.016498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.016498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.293148 (E_RNA) where: Base-Base interactions energy: -190.569 where: short stacking energy: -93.183 Base-Backbone interact. energy: 2.982 local terms energy: -115.705535 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -19.990 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: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -630.692226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.692226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.740159 (E_RNA) where: Base-Base interactions energy: -442.584 where: short stacking energy: -194.994 Base-Backbone interact. energy: -0.055 local terms energy: -188.100619 where: bonds (distance) C4'-P energy: -36.839 bonds (distance) P-C4' energy: -34.348 flat angles C4'-P-C4' energy: -38.438 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -55.579 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -619.943727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.943727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.998016 (E_RNA) where: Base-Base interactions energy: -439.948 where: short stacking energy: -190.942 Base-Backbone interact. energy: -0.504 local terms energy: -179.545909 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -35.405 flat angles C4'-P-C4' energy: -37.031 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -615.912397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.912397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.028796 (E_RNA) where: Base-Base interactions energy: -438.108 where: short stacking energy: -192.411 Base-Backbone interact. energy: -0.828 local terms energy: -177.092139 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -32.328 flat angles C4'-P-C4' energy: -39.433 flat angles P-C4'-P energy: -29.294 tors. eta vs tors. theta energy: -54.567 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -600.039003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.039003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.097391 (E_RNA) where: Base-Base interactions energy: -434.771 where: short stacking energy: -185.200 Base-Backbone interact. energy: -0.236 local terms energy: -165.090827 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -51.735 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -594.182322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.182322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.314912 (E_RNA) where: Base-Base interactions energy: -425.184 where: short stacking energy: -186.377 Base-Backbone interact. energy: 1.178 local terms energy: -170.308595 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -38.547 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -50.334 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: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -559.211936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.211936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.334431 (E_RNA) where: Base-Base interactions energy: -385.550 where: short stacking energy: -173.358 Base-Backbone interact. energy: -0.007 local terms energy: -173.777342 where: bonds (distance) C4'-P energy: -36.086 bonds (distance) P-C4' energy: -36.548 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -52.148 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -555.763949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.763949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.882586 (E_RNA) where: Base-Base interactions energy: -384.239 where: short stacking energy: -168.861 Base-Backbone interact. energy: -0.099 local terms energy: -171.544637 where: bonds (distance) C4'-P energy: -33.362 bonds (distance) P-C4' energy: -31.623 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -48.745 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: 5 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -344.504531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.504531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.794048 (E_RNA) where: Base-Base interactions energy: -201.808 where: short stacking energy: -112.724 Base-Backbone interact. energy: -0.482 local terms energy: -142.503574 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -35.609 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -24.995 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -326.695709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.695709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.811722 (E_RNA) where: Base-Base interactions energy: -206.529 where: short stacking energy: -104.834 Base-Backbone interact. energy: 0.730 local terms energy: -121.012577 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -21.042 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -319.318800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.318800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.573032 (E_RNA) where: Base-Base interactions energy: -204.550 where: short stacking energy: -96.489 Base-Backbone interact. energy: -0.566 local terms energy: -114.457088 where: bonds (distance) C4'-P energy: -31.305 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -10.487 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: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -641.523130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.523130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.579931 (E_RNA) where: Base-Base interactions energy: -446.715 where: short stacking energy: -191.526 Base-Backbone interact. energy: -0.884 local terms energy: -193.981415 where: bonds (distance) C4'-P energy: -37.485 bonds (distance) P-C4' energy: -37.247 flat angles C4'-P-C4' energy: -36.722 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -54.947 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: 287 Temperature: 0.950000 Total energy: -614.681011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.681011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.718345 (E_RNA) where: Base-Base interactions energy: -419.156 where: short stacking energy: -182.704 Base-Backbone interact. energy: -0.442 local terms energy: -195.120124 where: bonds (distance) C4'-P energy: -35.390 bonds (distance) P-C4' energy: -37.922 flat angles C4'-P-C4' energy: -40.309 flat angles P-C4'-P energy: -28.543 tors. eta vs tors. theta energy: -52.955 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -614.040784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.040784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.194164 (E_RNA) where: Base-Base interactions energy: -423.032 where: short stacking energy: -196.154 Base-Backbone interact. energy: -0.512 local terms energy: -190.650792 where: bonds (distance) C4'-P energy: -36.637 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -39.412 flat angles P-C4'-P energy: -31.195 tors. eta vs tors. theta energy: -56.365 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: 1 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -603.414920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.414920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.524087 (E_RNA) where: Base-Base interactions energy: -426.483 where: short stacking energy: -182.946 Base-Backbone interact. energy: -0.745 local terms energy: -176.296502 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -38.550 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -53.540 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: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -582.163133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.163133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.715014 (E_RNA) where: Base-Base interactions energy: -416.365 where: short stacking energy: -181.274 Base-Backbone interact. energy: -0.216 local terms energy: -166.134949 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -33.065 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -54.333 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: 6, replica: 7 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -560.268347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.268347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.366170 (E_RNA) where: Base-Base interactions energy: -404.304 where: short stacking energy: -180.048 Base-Backbone interact. energy: -0.086 local terms energy: -155.977051 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -51.837 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: 3 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -539.499866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.499866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.583471 (E_RNA) where: Base-Base interactions energy: -370.346 where: short stacking energy: -161.713 Base-Backbone interact. energy: -0.595 local terms energy: -168.641860 where: bonds (distance) C4'-P energy: -30.803 bonds (distance) P-C4' energy: -33.522 flat angles C4'-P-C4' energy: -35.922 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -47.673 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: 287 Temperature: 1.250000 Total energy: -345.212206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.212206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.450216 (E_RNA) where: Base-Base interactions energy: -209.894 where: short stacking energy: -120.241 Base-Backbone interact. energy: -0.132 local terms energy: -135.424542 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -38.300 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -30.729 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: 2 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -343.444810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.444810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.930873 (E_RNA) where: Base-Base interactions energy: -209.757 where: short stacking energy: -95.085 Base-Backbone interact. energy: -0.711 local terms energy: -133.462881 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -36.562 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -20.676 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -320.615893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.615893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.935359 (E_RNA) where: Base-Base interactions energy: -208.758 where: short stacking energy: -106.128 Base-Backbone interact. energy: -0.410 local terms energy: -111.767631 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -28.267 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: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -634.968795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.968795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.001161 (E_RNA) where: Base-Base interactions energy: -447.206 where: short stacking energy: -188.647 Base-Backbone interact. energy: 0.313 local terms energy: -188.109149 where: bonds (distance) C4'-P energy: -32.489 bonds (distance) P-C4' energy: -33.733 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -30.742 tors. eta vs tors. theta energy: -55.648 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -624.920691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.920691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.036285 (E_RNA) where: Base-Base interactions energy: -438.925 where: short stacking energy: -195.943 Base-Backbone interact. energy: -0.671 local terms energy: -185.441142 where: bonds (distance) C4'-P energy: -35.362 bonds (distance) P-C4' energy: -34.566 flat angles C4'-P-C4' energy: -36.135 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -54.127 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -614.943315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.943315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.975461 (E_RNA) where: Base-Base interactions energy: -436.062 where: short stacking energy: -184.262 Base-Backbone interact. energy: -0.492 local terms energy: -178.421218 where: bonds (distance) C4'-P energy: -30.794 bonds (distance) P-C4' energy: -37.266 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -53.755 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -584.182521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.182521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.355029 (E_RNA) where: Base-Base interactions energy: -413.455 where: short stacking energy: -190.042 Base-Backbone interact. energy: 4.270 local terms energy: -175.169843 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -34.029 flat angles C4'-P-C4' energy: -36.412 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -53.144 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -592.575209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.575209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.021132 (E_RNA) where: Base-Base interactions energy: -420.666 where: short stacking energy: -182.138 Base-Backbone interact. energy: -1.455 local terms energy: -170.899921 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -34.864 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -48.301 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -563.862316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.862316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.090882 (E_RNA) where: Base-Base interactions energy: -395.313 where: short stacking energy: -174.634 Base-Backbone interact. energy: -0.576 local terms energy: -168.202090 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -53.793 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -513.497559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.497559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.436267 (E_RNA) where: Base-Base interactions energy: -357.260 where: short stacking energy: -160.092 Base-Backbone interact. energy: 2.452 local terms energy: -159.627853 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -35.415 flat angles C4'-P-C4' energy: -38.575 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -46.672 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -400.489693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.489693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.794541 (E_RNA) where: Base-Base interactions energy: -264.141 where: short stacking energy: -122.433 Base-Backbone interact. energy: -0.111 local terms energy: -136.542605 where: bonds (distance) C4'-P energy: -34.418 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -25.706 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -340.208573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.208573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.648390 (E_RNA) where: Base-Base interactions energy: -201.452 where: short stacking energy: -98.424 Base-Backbone interact. energy: -0.043 local terms energy: -139.153888 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -32.978 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -21.197 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: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -301.812682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.812682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.457506 (E_RNA) where: Base-Base interactions energy: -180.002 where: short stacking energy: -85.131 Base-Backbone interact. energy: -1.612 local terms energy: -123.843326 where: bonds (distance) C4'-P energy: -32.364 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -13.804 Dist. restrs. and SS energy: 3.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -627.855405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.855405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.982928 (E_RNA) where: Base-Base interactions energy: -434.225 where: short stacking energy: -197.980 Base-Backbone interact. energy: -0.883 local terms energy: -192.875368 where: bonds (distance) C4'-P energy: -35.338 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -39.948 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -57.568 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: 4 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -621.498286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.498286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.587852 (E_RNA) where: Base-Base interactions energy: -436.879 where: short stacking energy: -200.095 Base-Backbone interact. energy: 1.020 local terms energy: -185.727997 where: bonds (distance) C4'-P energy: -34.815 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -40.267 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -52.775 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -613.449063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.449063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.898583 (E_RNA) where: Base-Base interactions energy: -424.068 where: short stacking energy: -192.187 Base-Backbone interact. energy: -0.013 local terms energy: -189.817669 where: bonds (distance) C4'-P energy: -34.761 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -37.803 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: -52.799 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: 4, replica: 10 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -587.921221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.921221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.944038 (E_RNA) where: Base-Base interactions energy: -410.875 where: short stacking energy: -177.356 Base-Backbone interact. energy: -0.416 local terms energy: -176.652907 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -51.060 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: 6 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -584.778003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.778003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.084108 (E_RNA) where: Base-Base interactions energy: -403.504 where: short stacking energy: -184.408 Base-Backbone interact. energy: -0.425 local terms energy: -181.154952 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -32.879 flat angles C4'-P-C4' energy: -41.621 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -54.249 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -549.366048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.366048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.684267 (E_RNA) where: Base-Base interactions energy: -381.744 where: short stacking energy: -162.109 Base-Backbone interact. energy: -1.086 local terms energy: -166.854289 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -35.337 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -49.526 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: 7, replica: 3 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -481.424223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.424223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.141110 (E_RNA) where: Base-Base interactions energy: -324.659 where: short stacking energy: -150.674 Base-Backbone interact. energy: -0.044 local terms energy: -157.437591 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -36.941 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -41.325 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -397.722976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.722976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.164145 (E_RNA) where: Base-Base interactions energy: -244.824 where: short stacking energy: -122.654 Base-Backbone interact. energy: -1.482 local terms energy: -151.857748 where: bonds (distance) C4'-P energy: -32.844 bonds (distance) P-C4' energy: -32.916 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -28.646 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -331.084180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.084180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.328146 (E_RNA) where: Base-Base interactions energy: -203.382 where: short stacking energy: -102.909 Base-Backbone interact. energy: -0.909 local terms energy: -127.037983 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -21.840 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: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -315.872724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.872724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.991683 (E_RNA) where: Base-Base interactions energy: -191.771 where: short stacking energy: -100.093 Base-Backbone interact. energy: -0.182 local terms energy: -124.039274 where: bonds (distance) C4'-P energy: -34.108 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -19.935 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: 9 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -627.394183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.394183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.396872 (E_RNA) where: Base-Base interactions energy: -449.687 where: short stacking energy: -198.254 Base-Backbone interact. energy: -0.012 local terms energy: -177.697614 where: bonds (distance) C4'-P energy: -32.307 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -35.683 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -56.522 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -621.413567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.413567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.414899 (E_RNA) where: Base-Base interactions energy: -434.298 where: short stacking energy: -191.742 Base-Backbone interact. energy: -0.247 local terms energy: -186.869431 where: bonds (distance) C4'-P energy: -30.741 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -41.501 flat angles P-C4'-P energy: -28.367 tors. eta vs tors. theta energy: -55.852 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -623.273718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.273718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.383428 (E_RNA) where: Base-Base interactions energy: -448.107 where: short stacking energy: -197.244 Base-Backbone interact. energy: -0.711 local terms energy: -174.566015 where: bonds (distance) C4'-P energy: -31.251 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -37.590 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -50.023 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: 10 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -596.253449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.253449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.347601 (E_RNA) where: Base-Base interactions energy: -429.998 where: short stacking energy: -187.670 Base-Backbone interact. energy: -0.086 local terms energy: -166.263373 where: bonds (distance) C4'-P energy: -29.628 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -55.875 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -577.175794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.175794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.227169 (E_RNA) where: Base-Base interactions energy: -399.198 where: short stacking energy: -172.611 Base-Backbone interact. energy: -1.407 local terms energy: -176.621863 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -37.669 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -50.893 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: 6 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -570.911955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.911955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.030864 (E_RNA) where: Base-Base interactions energy: -410.158 where: short stacking energy: -178.850 Base-Backbone interact. energy: -0.377 local terms energy: -160.495323 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -36.936 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -53.825 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -468.872900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.872900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.519583 (E_RNA) where: Base-Base interactions energy: -325.248 where: short stacking energy: -133.194 Base-Backbone interact. energy: -1.661 local terms energy: -142.610664 where: bonds (distance) C4'-P energy: -32.340 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -35.425 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -409.489435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.489435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.677528 (E_RNA) where: Base-Base interactions energy: -269.697 where: short stacking energy: -132.058 Base-Backbone interact. energy: -0.982 local terms energy: -138.999058 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -33.811 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -30.369 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -317.596227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.596227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.898640 (E_RNA) where: Base-Base interactions energy: -193.821 where: short stacking energy: -99.954 Base-Backbone interact. energy: -0.481 local terms energy: -123.596654 where: bonds (distance) C4'-P energy: -31.097 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -19.876 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -313.278212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.278212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.406049 (E_RNA) where: Base-Base interactions energy: -204.587 where: short stacking energy: -107.544 Base-Backbone interact. energy: 0.359 local terms energy: -109.178474 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -15.315 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -27.224 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: 9 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -627.896702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.896702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.926761 (E_RNA) where: Base-Base interactions energy: -447.790 where: short stacking energy: -201.165 Base-Backbone interact. energy: 0.278 local terms energy: -180.414427 where: bonds (distance) C4'-P energy: -33.155 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -38.847 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -53.325 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -621.137758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.137758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.355197 (E_RNA) where: Base-Base interactions energy: -433.769 where: short stacking energy: -198.368 Base-Backbone interact. energy: -0.635 local terms energy: -186.951688 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -35.050 flat angles C4'-P-C4' energy: -39.243 flat angles P-C4'-P energy: -31.373 tors. eta vs tors. theta energy: -54.118 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: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -619.948360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.948360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.146309 (E_RNA) where: Base-Base interactions energy: -436.615 where: short stacking energy: -197.256 Base-Backbone interact. energy: -0.504 local terms energy: -183.028080 where: bonds (distance) C4'-P energy: -32.305 bonds (distance) P-C4' energy: -36.586 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -28.767 tors. eta vs tors. theta energy: -51.206 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -601.756761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.756761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.878818 (E_RNA) where: Base-Base interactions energy: -423.984 where: short stacking energy: -187.549 Base-Backbone interact. energy: -0.108 local terms energy: -177.787333 where: bonds (distance) C4'-P energy: -33.267 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -40.519 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -54.937 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -592.525609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.525609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.559370 (E_RNA) where: Base-Base interactions energy: -417.091 where: short stacking energy: -171.407 Base-Backbone interact. energy: -0.160 local terms energy: -175.308202 where: bonds (distance) C4'-P energy: -31.139 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -51.583 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: 291 Temperature: 1.150000 Total energy: -566.608131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.608131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.665416 (E_RNA) where: Base-Base interactions energy: -402.309 where: short stacking energy: -184.292 Base-Backbone interact. energy: 0.103 local terms energy: -164.459724 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -34.157 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -449.568550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.568550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.701028 (E_RNA) where: Base-Base interactions energy: -303.747 where: short stacking energy: -141.054 Base-Backbone interact. energy: 2.210 local terms energy: -148.163819 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -33.932 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -40.761 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: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -416.619221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.619221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.935607 (E_RNA) where: Base-Base interactions energy: -282.642 where: short stacking energy: -126.962 Base-Backbone interact. energy: 0.007 local terms energy: -134.300493 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -33.942 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -7.932 tors. eta vs tors. theta energy: -34.945 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -313.503969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.503969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.536885 (E_RNA) where: Base-Base interactions energy: -188.001 where: short stacking energy: -100.479 Base-Backbone interact. energy: -0.633 local terms energy: -124.902265 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -17.840 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: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -306.372002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.372002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.691272 (E_RNA) where: Base-Base interactions energy: -189.777 where: short stacking energy: -101.153 Base-Backbone interact. energy: -0.198 local terms energy: -116.716440 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -16.214 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -21.926 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: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -636.370025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.370025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.534572 (E_RNA) where: Base-Base interactions energy: -448.347 where: short stacking energy: -200.659 Base-Backbone interact. energy: -0.647 local terms energy: -187.540518 where: bonds (distance) C4'-P energy: -35.668 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -36.545 flat angles P-C4'-P energy: -31.828 tors. eta vs tors. theta energy: -55.751 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -625.792038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.792038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.863021 (E_RNA) where: Base-Base interactions energy: -446.648 where: short stacking energy: -206.181 Base-Backbone interact. energy: -0.123 local terms energy: -179.091671 where: bonds (distance) C4'-P energy: -32.348 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -37.218 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -54.750 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -603.430598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.430598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.430815 (E_RNA) where: Base-Base interactions energy: -420.996 where: short stacking energy: -180.223 Base-Backbone interact. energy: 0.273 local terms energy: -182.708234 where: bonds (distance) C4'-P energy: -32.289 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -41.510 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -51.465 Dist. restrs. and SS energy: 0.000 (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: 292 Temperature: 1.050000 Total energy: -595.220026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.220026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.226994 (E_RNA) where: Base-Base interactions energy: -430.711 where: short stacking energy: -192.407 Base-Backbone interact. energy: -0.177 local terms energy: -164.338720 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -54.345 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -584.954544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.954544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.057476 (E_RNA) where: Base-Base interactions energy: -403.415 where: short stacking energy: -175.907 Base-Backbone interact. energy: -0.955 local terms energy: -180.687504 where: bonds (distance) C4'-P energy: -33.094 bonds (distance) P-C4' energy: -34.827 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -29.262 tors. eta vs tors. theta energy: -52.086 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -588.850798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.850798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.035032 (E_RNA) where: Base-Base interactions energy: -418.865 where: short stacking energy: -191.806 Base-Backbone interact. energy: -0.249 local terms energy: -169.920507 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -29.353 tors. eta vs tors. theta energy: -55.094 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: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -430.199575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.199575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.867481 (E_RNA) where: Base-Base interactions energy: -292.588 where: short stacking energy: -133.070 Base-Backbone interact. energy: -2.632 local terms energy: -135.647495 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -34.881 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -444.887385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.887385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.101023 (E_RNA) where: Base-Base interactions energy: -298.008 where: short stacking energy: -139.090 Base-Backbone interact. energy: -1.014 local terms energy: -146.078883 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -36.632 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -321.054727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.054727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.363624 (E_RNA) where: Base-Base interactions energy: -192.383 where: short stacking energy: -101.573 Base-Backbone interact. energy: -0.750 local terms energy: -128.230823 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -33.152 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -17.969 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: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -300.693012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.693012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.001956 (E_RNA) where: Base-Base interactions energy: -189.341 where: short stacking energy: -101.386 Base-Backbone interact. energy: -1.520 local terms energy: -110.140724 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -18.268 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: 1, replica: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -615.434616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.434616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.722340 (E_RNA) where: Base-Base interactions energy: -436.026 where: short stacking energy: -197.772 Base-Backbone interact. energy: -0.611 local terms energy: -179.085144 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -55.460 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -619.550544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.550544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.552372 (E_RNA) where: Base-Base interactions energy: -442.299 where: short stacking energy: -187.253 Base-Backbone interact. energy: -0.400 local terms energy: -176.853196 where: bonds (distance) C4'-P energy: -36.583 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -39.088 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -54.710 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: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -590.824339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.824339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.832884 (E_RNA) where: Base-Base interactions energy: -417.890 where: short stacking energy: -180.608 Base-Backbone interact. energy: -0.264 local terms energy: -172.678873 where: bonds (distance) C4'-P energy: -35.124 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -50.499 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: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -592.522939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.522939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.553387 (E_RNA) where: Base-Base interactions energy: -427.322 where: short stacking energy: -182.891 Base-Backbone interact. energy: -0.762 local terms energy: -164.469460 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -36.163 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -601.997567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.997567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.999737 (E_RNA) where: Base-Base interactions energy: -432.354 where: short stacking energy: -189.726 Base-Backbone interact. energy: -1.011 local terms energy: -168.634732 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -37.001 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -53.560 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -587.647023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.647023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.786147 (E_RNA) where: Base-Base interactions energy: -416.954 where: short stacking energy: -190.268 Base-Backbone interact. energy: -0.142 local terms energy: -170.690413 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -55.247 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -416.142362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.142362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.217130 (E_RNA) where: Base-Base interactions energy: -279.170 where: short stacking energy: -127.195 Base-Backbone interact. energy: -0.575 local terms energy: -136.472088 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -31.189 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: 293 Temperature: 1.250000 Total energy: -472.879220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.879220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.946700 (E_RNA) where: Base-Base interactions energy: -332.616 where: short stacking energy: -154.048 Base-Backbone interact. energy: -0.284 local terms energy: -140.046588 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -45.696 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: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -321.705449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.705449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.727532 (E_RNA) where: Base-Base interactions energy: -194.862 where: short stacking energy: -97.641 Base-Backbone interact. energy: -1.270 local terms energy: -125.594663 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -16.338 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -318.011748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.011748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.144371 (E_RNA) where: Base-Base interactions energy: -195.807 where: short stacking energy: -101.991 Base-Backbone interact. energy: -0.477 local terms energy: -121.860807 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -21.246 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: 9 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -629.497310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.497310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.669103 (E_RNA) where: Base-Base interactions energy: -448.220 where: short stacking energy: -194.614 Base-Backbone interact. energy: -0.014 local terms energy: -181.435207 where: bonds (distance) C4'-P energy: -32.842 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -36.090 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -56.990 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -621.645776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.645776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.669333 (E_RNA) where: Base-Base interactions energy: -435.510 where: short stacking energy: -196.142 Base-Backbone interact. energy: -0.028 local terms energy: -186.131087 where: bonds (distance) C4'-P energy: -35.065 bonds (distance) P-C4' energy: -32.071 flat angles C4'-P-C4' energy: -35.790 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -55.537 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: 7 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -619.627977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.627977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.662807 (E_RNA) where: Base-Base interactions energy: -441.319 where: short stacking energy: -200.539 Base-Backbone interact. energy: -0.483 local terms energy: -177.861001 where: bonds (distance) C4'-P energy: -30.017 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -38.779 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -53.247 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -592.901954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.901954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.932387 (E_RNA) where: Base-Base interactions energy: -426.113 where: short stacking energy: -187.634 Base-Backbone interact. energy: 0.092 local terms energy: -166.911170 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -48.673 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: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -603.607206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.607206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.682120 (E_RNA) where: Base-Base interactions energy: -431.654 where: short stacking energy: -181.810 Base-Backbone interact. energy: -0.788 local terms energy: -171.240406 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -39.629 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -51.767 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -578.848401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.848401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.080045 (E_RNA) where: Base-Base interactions energy: -405.346 where: short stacking energy: -176.455 Base-Backbone interact. energy: -0.745 local terms energy: -172.989706 where: bonds (distance) C4'-P energy: -29.967 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -37.096 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -47.062 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -547.566567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.566567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.700789 (E_RNA) where: Base-Base interactions energy: -368.924 where: short stacking energy: -180.304 Base-Backbone interact. energy: -1.196 local terms energy: -177.581058 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -58.294 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -413.174086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.174086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.247155 (E_RNA) where: Base-Base interactions energy: -288.435 where: short stacking energy: -110.411 Base-Backbone interact. energy: 1.290 local terms energy: -126.102042 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -33.250 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -26.426 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -322.382607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.382607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.532074 (E_RNA) where: Base-Base interactions energy: -198.245 where: short stacking energy: -96.525 Base-Backbone interact. energy: -0.761 local terms energy: -123.525665 where: bonds (distance) C4'-P energy: -33.016 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -18.270 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -305.012485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.012485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.071568 (E_RNA) where: Base-Base interactions energy: -179.279 where: short stacking energy: -84.779 Base-Backbone interact. energy: -1.097 local terms energy: -124.695990 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -34.542 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -11.425 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: 9 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -631.104049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.104049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.256609 (E_RNA) where: Base-Base interactions energy: -440.835 where: short stacking energy: -196.051 Base-Backbone interact. energy: -0.173 local terms energy: -190.248668 where: bonds (distance) C4'-P energy: -31.114 bonds (distance) P-C4' energy: -36.873 flat angles C4'-P-C4' energy: -41.422 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -56.343 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: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -623.637201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.637201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.695281 (E_RNA) where: Base-Base interactions energy: -439.686 where: short stacking energy: -197.055 Base-Backbone interact. energy: -0.930 local terms energy: -183.078947 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -35.558 flat angles C4'-P-C4' energy: -37.633 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -54.871 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -609.186740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.186740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.202405 (E_RNA) where: Base-Base interactions energy: -418.724 where: short stacking energy: -189.180 Base-Backbone interact. energy: -0.883 local terms energy: -189.595602 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -38.335 flat angles C4'-P-C4' energy: -40.499 flat angles P-C4'-P energy: -28.778 tors. eta vs tors. theta energy: -53.110 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -602.736617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.736617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.981345 (E_RNA) where: Base-Base interactions energy: -423.356 where: short stacking energy: -179.763 Base-Backbone interact. energy: -0.408 local terms energy: -179.217341 where: bonds (distance) C4'-P energy: -33.428 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -36.003 flat angles P-C4'-P energy: -32.095 tors. eta vs tors. theta energy: -50.749 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: 4 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -601.035913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.035913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.113419 (E_RNA) where: Base-Base interactions energy: -427.220 where: short stacking energy: -192.845 Base-Backbone interact. energy: -1.973 local terms energy: -171.920356 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -38.025 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -52.926 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -556.429427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.429427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.501425 (E_RNA) where: Base-Base interactions energy: -392.107 where: short stacking energy: -183.898 Base-Backbone interact. energy: -0.230 local terms energy: -164.165201 where: bonds (distance) C4'-P energy: -31.445 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -52.018 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -572.197022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.197022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.261789 (E_RNA) where: Base-Base interactions energy: -402.376 where: short stacking energy: -184.565 Base-Backbone interact. energy: -0.459 local terms energy: -169.426760 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -55.867 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: 5 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -397.926449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.926449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.373977 (E_RNA) where: Base-Base interactions energy: -264.808 where: short stacking energy: -130.485 Base-Backbone interact. energy: -0.491 local terms energy: -133.075692 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -26.905 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: 9, replica: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -338.641439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.641439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.001578 (E_RNA) where: Base-Base interactions energy: -228.095 where: short stacking energy: -101.736 Base-Backbone interact. energy: -0.231 local terms energy: -110.675128 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -17.832 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -312.411298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.411298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.646942 (E_RNA) where: Base-Base interactions energy: -202.769 where: short stacking energy: -107.928 Base-Backbone interact. energy: -0.131 local terms energy: -109.747576 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -20.765 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: 1, replica: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -636.427030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.427030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.491454 (E_RNA) where: Base-Base interactions energy: -448.071 where: short stacking energy: -201.046 Base-Backbone interact. energy: -0.337 local terms energy: -188.083882 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -33.276 flat angles C4'-P-C4' energy: -40.565 flat angles P-C4'-P energy: -29.896 tors. eta vs tors. theta energy: -55.033 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -630.320949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.320949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.340526 (E_RNA) where: Base-Base interactions energy: -446.058 where: short stacking energy: -191.219 Base-Backbone interact. energy: -0.010 local terms energy: -184.272544 where: bonds (distance) C4'-P energy: -33.763 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -35.499 flat angles P-C4'-P energy: -31.326 tors. eta vs tors. theta energy: -53.359 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -606.111199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.111199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.246384 (E_RNA) where: Base-Base interactions energy: -433.917 where: short stacking energy: -190.449 Base-Backbone interact. energy: -0.247 local terms energy: -172.081653 where: bonds (distance) C4'-P energy: -31.242 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -55.949 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: 10 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -601.730240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.730240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.791143 (E_RNA) where: Base-Base interactions energy: -429.758 where: short stacking energy: -189.374 Base-Backbone interact. energy: -0.615 local terms energy: -171.417988 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -35.801 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -55.836 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: 4 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -581.399388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.399388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.539976 (E_RNA) where: Base-Base interactions energy: -409.536 where: short stacking energy: -180.550 Base-Backbone interact. energy: -1.728 local terms energy: -170.275322 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -33.064 flat angles C4'-P-C4' energy: -38.160 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -53.931 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: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -533.408644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.408644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.532679 (E_RNA) where: Base-Base interactions energy: -362.696 where: short stacking energy: -166.163 Base-Backbone interact. energy: -0.007 local terms energy: -170.829482 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -31.427 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -49.892 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: 6 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -563.276943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.276943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.398697 (E_RNA) where: Base-Base interactions energy: -387.503 where: short stacking energy: -169.428 Base-Backbone interact. energy: -0.123 local terms energy: -175.772871 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -39.542 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -50.249 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: 5 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -404.910140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.910140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.197912 (E_RNA) where: Base-Base interactions energy: -272.206 where: short stacking energy: -132.704 Base-Backbone interact. energy: -0.613 local terms energy: -132.378386 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -36.839 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -27.826 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -400.864877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.864877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.299149 (E_RNA) where: Base-Base interactions energy: -259.743 where: short stacking energy: -116.825 Base-Backbone interact. energy: 0.432 local terms energy: -141.988884 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -35.236 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: 2 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -296.360611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.360611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.897034 (E_RNA) where: Base-Base interactions energy: -177.538 where: short stacking energy: -85.242 Base-Backbone interact. energy: 1.230 local terms energy: -120.589104 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -21.142 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: 1, replica: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -638.804572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.804572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.013104 (E_RNA) where: Base-Base interactions energy: -443.749 where: short stacking energy: -202.209 Base-Backbone interact. energy: -0.306 local terms energy: -194.958075 where: bonds (distance) C4'-P energy: -32.676 bonds (distance) P-C4' energy: -37.955 flat angles C4'-P-C4' energy: -38.272 flat angles P-C4'-P energy: -29.446 tors. eta vs tors. theta energy: -56.609 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -627.584098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.584098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.817564 (E_RNA) where: Base-Base interactions energy: -441.561 where: short stacking energy: -190.678 Base-Backbone interact. energy: -0.228 local terms energy: -186.028476 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -34.507 flat angles C4'-P-C4' energy: -37.087 flat angles P-C4'-P energy: -29.608 tors. eta vs tors. theta energy: -53.047 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -612.664003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.664003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.716468 (E_RNA) where: Base-Base interactions energy: -440.428 where: short stacking energy: -196.081 Base-Backbone interact. energy: -0.042 local terms energy: -172.245875 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -54.535 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: 10 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -587.994963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.994963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.020425 (E_RNA) where: Base-Base interactions energy: -419.992 where: short stacking energy: -183.946 Base-Backbone interact. energy: -0.703 local terms energy: -167.325337 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -35.691 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -51.964 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: 4 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -588.105782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.105782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.313098 (E_RNA) where: Base-Base interactions energy: -410.299 where: short stacking energy: -174.196 Base-Backbone interact. energy: -1.219 local terms energy: -176.794573 where: bonds (distance) C4'-P energy: -30.678 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -35.795 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -579.225263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.225263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.587148 (E_RNA) where: Base-Base interactions energy: -424.668 where: short stacking energy: -189.325 Base-Backbone interact. energy: 1.277 local terms energy: -156.196556 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -33.870 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -48.204 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: 3 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -557.859957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.859957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.956635 (E_RNA) where: Base-Base interactions energy: -391.619 where: short stacking energy: -178.703 Base-Backbone interact. energy: -0.403 local terms energy: -165.935581 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -38.266 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -56.383 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: 297 Temperature: 1.250000 Total energy: -395.179352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.179352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.433829 (E_RNA) where: Base-Base interactions energy: -279.007 where: short stacking energy: -123.082 Base-Backbone interact. energy: 0.216 local terms energy: -116.642400 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -35.278 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -18.643 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -334.305348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.305348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.506364 (E_RNA) where: Base-Base interactions energy: -215.726 where: short stacking energy: -120.544 Base-Backbone interact. energy: 1.661 local terms energy: -120.441974 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -24.315 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: 10, replica: 2 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -327.716741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.716741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.868632 (E_RNA) where: Base-Base interactions energy: -206.903 where: short stacking energy: -99.574 Base-Backbone interact. energy: -1.035 local terms energy: -119.931425 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -36.910 flat angles C4'-P-C4' energy: -17.351 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -20.742 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -632.886938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.886938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.933901 (E_RNA) where: Base-Base interactions energy: -441.474 where: short stacking energy: -195.072 Base-Backbone interact. energy: -0.141 local terms energy: -191.318465 where: bonds (distance) C4'-P energy: -36.529 bonds (distance) P-C4' energy: -34.518 flat angles C4'-P-C4' energy: -40.245 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -57.197 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -627.697969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.697969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.771265 (E_RNA) where: Base-Base interactions energy: -435.947 where: short stacking energy: -193.391 Base-Backbone interact. energy: -0.852 local terms energy: -190.972186 where: bonds (distance) C4'-P energy: -32.250 bonds (distance) P-C4' energy: -33.584 flat angles C4'-P-C4' energy: -41.039 flat angles P-C4'-P energy: -30.115 tors. eta vs tors. theta energy: -53.985 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: 10 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -615.279307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.279307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.404905 (E_RNA) where: Base-Base interactions energy: -438.308 where: short stacking energy: -201.822 Base-Backbone interact. energy: -0.352 local terms energy: -176.744914 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -37.090 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -54.455 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: 298 Temperature: 1.050000 Total energy: -598.732823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.732823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.771193 (E_RNA) where: Base-Base interactions energy: -425.198 where: short stacking energy: -178.826 Base-Backbone interact. energy: -0.395 local terms energy: -173.178190 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -32.064 flat angles C4'-P-C4' energy: -39.066 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -52.093 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: 4 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -600.998598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.998598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.039265 (E_RNA) where: Base-Base interactions energy: -431.915 where: short stacking energy: -188.260 Base-Backbone interact. energy: -0.309 local terms energy: -168.815438 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -35.538 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -52.230 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: 298 Temperature: 1.150000 Total energy: -578.418376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.418376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.445655 (E_RNA) where: Base-Base interactions energy: -409.138 where: short stacking energy: -179.044 Base-Backbone interact. energy: -3.077 local terms energy: -166.231173 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -29.438 tors. eta vs tors. theta energy: -48.334 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: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -554.462553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.462553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.912185 (E_RNA) where: Base-Base interactions energy: -385.952 where: short stacking energy: -170.099 Base-Backbone interact. energy: -0.833 local terms energy: -168.126786 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -35.576 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -55.018 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: 298 Temperature: 1.250000 Total energy: -374.429674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.429674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.518575 (E_RNA) where: Base-Base interactions energy: -237.405 where: short stacking energy: -112.942 Base-Backbone interact. energy: -0.330 local terms energy: -136.784042 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -24.274 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: 8 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -346.375956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.375956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.530248 (E_RNA) where: Base-Base interactions energy: -229.878 where: short stacking energy: -126.119 Base-Backbone interact. energy: 0.235 local terms energy: -116.886939 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -30.238 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -292.314129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.314129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.421383 (E_RNA) where: Base-Base interactions energy: -191.075 where: short stacking energy: -76.639 Base-Backbone interact. energy: -0.775 local terms energy: -100.571243 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -5.429 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -629.564080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.564080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.670128 (E_RNA) where: Base-Base interactions energy: -442.236 where: short stacking energy: -197.125 Base-Backbone interact. energy: -0.305 local terms energy: -187.128924 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -37.285 flat angles C4'-P-C4' energy: -37.075 flat angles P-C4'-P energy: -30.336 tors. eta vs tors. theta energy: -53.725 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: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -635.164009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.164009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.290674 (E_RNA) where: Base-Base interactions energy: -446.339 where: short stacking energy: -193.408 Base-Backbone interact. energy: -1.978 local terms energy: -186.974202 where: bonds (distance) C4'-P energy: -37.698 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -39.806 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -52.675 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: 10 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -616.266921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.266921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.371905 (E_RNA) where: Base-Base interactions energy: -444.498 where: short stacking energy: -198.296 Base-Backbone interact. energy: -0.172 local terms energy: -171.702296 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -38.110 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -56.393 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: 4 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -603.345779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.345779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.438174 (E_RNA) where: Base-Base interactions energy: -427.399 where: short stacking energy: -188.251 Base-Backbone interact. energy: 0.437 local terms energy: -176.476083 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -34.245 flat angles C4'-P-C4' energy: -39.269 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -53.047 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -598.351661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.351661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.518595 (E_RNA) where: Base-Base interactions energy: -423.134 where: short stacking energy: -183.318 Base-Backbone interact. energy: -1.810 local terms energy: -173.574323 where: bonds (distance) C4'-P energy: -31.581 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -50.933 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: 6 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -578.882162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.882162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.882162 (E_RNA) where: Base-Base interactions energy: -426.380 where: short stacking energy: -180.518 Base-Backbone interact. energy: 1.696 local terms energy: -154.198598 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -49.032 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: 7, replica: 3 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -518.027801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.027801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.438316 (E_RNA) where: Base-Base interactions energy: -357.772 where: short stacking energy: -159.531 Base-Backbone interact. energy: -2.310 local terms energy: -158.356007 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -33.407 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -49.058 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: 8 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -409.220757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.220757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.531499 (E_RNA) where: Base-Base interactions energy: -259.385 where: short stacking energy: -111.669 Base-Backbone interact. energy: -0.713 local terms energy: -149.433485 where: bonds (distance) C4'-P energy: -37.833 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -31.635 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: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -322.569785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.569785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.660164 (E_RNA) where: Base-Base interactions energy: -203.410 where: short stacking energy: -105.946 Base-Backbone interact. energy: 0.121 local terms energy: -119.371269 where: bonds (distance) C4'-P energy: -33.346 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -19.917 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -306.134608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.134608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.506430 (E_RNA) where: Base-Base interactions energy: -188.001 where: short stacking energy: -103.172 Base-Backbone interact. energy: 0.572 local terms energy: -119.077644 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -20.771 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -638.037086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.037086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.154748 (E_RNA) where: Base-Base interactions energy: -449.056 where: short stacking energy: -204.519 Base-Backbone interact. energy: -0.013 local terms energy: -189.085857 where: bonds (distance) C4'-P energy: -35.525 bonds (distance) P-C4' energy: -35.374 flat angles C4'-P-C4' energy: -37.239 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -53.909 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -623.489220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.489220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.782404 (E_RNA) where: Base-Base interactions energy: -449.133 where: short stacking energy: -193.711 Base-Backbone interact. energy: 2.396 local terms energy: -177.045563 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -37.331 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -52.941 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: 3, replica: 4 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -621.349137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.349137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.457485 (E_RNA) where: Base-Base interactions energy: -440.879 where: short stacking energy: -190.891 Base-Backbone interact. energy: -0.118 local terms energy: -180.460881 where: bonds (distance) C4'-P energy: -32.408 bonds (distance) P-C4' energy: -33.566 flat angles C4'-P-C4' energy: -38.139 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -52.978 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: 10 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -606.177059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.177059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.199188 (E_RNA) where: Base-Base interactions energy: -430.746 where: short stacking energy: -181.344 Base-Backbone interact. energy: -0.402 local terms energy: -175.051325 where: bonds (distance) C4'-P energy: -32.233 bonds (distance) P-C4' energy: -33.361 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -52.219 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: 7 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -591.678081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.678081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.786056 (E_RNA) where: Base-Base interactions energy: -407.737 where: short stacking energy: -178.841 Base-Backbone interact. energy: -0.987 local terms energy: -183.061858 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -29.525 tors. eta vs tors. theta energy: -53.728 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: 6 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -591.151840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.151840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.278951 (E_RNA) where: Base-Base interactions energy: -419.692 where: short stacking energy: -183.008 Base-Backbone interact. energy: -2.970 local terms energy: -168.617563 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -37.017 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -53.743 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: 300 Temperature: 1.200000 Total energy: -459.980161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.980161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.220957 (E_RNA) where: Base-Base interactions energy: -311.285 where: short stacking energy: -154.711 Base-Backbone interact. energy: -0.486 local terms energy: -148.449344 where: bonds (distance) C4'-P energy: -31.937 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -36.149 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: 8 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -401.766094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.766094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.824328 (E_RNA) where: Base-Base interactions energy: -279.652 where: short stacking energy: -139.246 Base-Backbone interact. energy: -0.484 local terms energy: -121.688520 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -30.787 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: 2 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -357.421432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.421432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.710954 (E_RNA) where: Base-Base interactions energy: -232.073 where: short stacking energy: -98.304 Base-Backbone interact. energy: 1.345 local terms energy: -126.983107 where: bonds (distance) C4'-P energy: -31.880 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -16.939 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -312.721772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.721772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.060034 (E_RNA) where: Base-Base interactions energy: -189.203 where: short stacking energy: -99.745 Base-Backbone interact. energy: -0.189 local terms energy: -123.668260 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -17.415 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -634.280279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.280279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.335029 (E_RNA) where: Base-Base interactions energy: -449.514 where: short stacking energy: -203.070 Base-Backbone interact. energy: -0.289 local terms energy: -184.532387 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -33.424 flat angles C4'-P-C4' energy: -39.137 flat angles P-C4'-P energy: -29.727 tors. eta vs tors. theta energy: -53.814 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: 301 Temperature: 0.950000 Total energy: -624.109020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.109020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.171377 (E_RNA) where: Base-Base interactions energy: -438.581 where: short stacking energy: -195.197 Base-Backbone interact. energy: -1.265 local terms energy: -184.325197 where: bonds (distance) C4'-P energy: -31.888 bonds (distance) P-C4' energy: -34.160 flat angles C4'-P-C4' energy: -39.449 flat angles P-C4'-P energy: -28.179 tors. eta vs tors. theta energy: -50.649 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: 9 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -617.285989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.285989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.290556 (E_RNA) where: Base-Base interactions energy: -422.617 where: short stacking energy: -193.003 Base-Backbone interact. energy: -0.294 local terms energy: -194.379707 where: bonds (distance) C4'-P energy: -37.568 bonds (distance) P-C4' energy: -32.237 flat angles C4'-P-C4' energy: -37.401 flat angles P-C4'-P energy: -29.491 tors. eta vs tors. theta energy: -57.682 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: 10 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -603.117464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.117464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.476983 (E_RNA) where: Base-Base interactions energy: -423.817 where: short stacking energy: -184.261 Base-Backbone interact. energy: -0.008 local terms energy: -179.652719 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -34.998 flat angles C4'-P-C4' energy: -35.804 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -53.610 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: 5, replica: 7 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -591.140819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.140819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.276234 (E_RNA) where: Base-Base interactions energy: -429.253 where: short stacking energy: -188.029 Base-Backbone interact. energy: -1.124 local terms energy: -160.898991 where: bonds (distance) C4'-P energy: -31.259 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -50.301 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: 6 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -581.435909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.435909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.686624 (E_RNA) where: Base-Base interactions energy: -404.799 where: short stacking energy: -170.111 Base-Backbone interact. energy: -0.798 local terms energy: -176.089677 where: bonds (distance) C4'-P energy: -33.354 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -37.838 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -52.270 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -469.094443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.094443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.479574 (E_RNA) where: Base-Base interactions energy: -317.562 where: short stacking energy: -145.847 Base-Backbone interact. energy: -0.048 local terms energy: -151.869759 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -40.251 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: 2 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -335.899332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.899332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.967390 (E_RNA) where: Base-Base interactions energy: -207.394 where: short stacking energy: -110.954 Base-Backbone interact. energy: -1.302 local terms energy: -127.271694 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -23.547 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: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -448.734048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.734048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.856842 (E_RNA) where: Base-Base interactions energy: -301.524 where: short stacking energy: -133.234 Base-Backbone interact. energy: -0.992 local terms energy: -146.340760 where: bonds (distance) C4'-P energy: -32.530 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -37.052 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: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -322.897029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.897029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.944935 (E_RNA) where: Base-Base interactions energy: -192.962 where: short stacking energy: -99.292 Base-Backbone interact. energy: -0.244 local terms energy: -129.738413 where: bonds (distance) C4'-P energy: -32.685 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -22.199 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: 4 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -624.846982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.846982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.851824 (E_RNA) where: Base-Base interactions energy: -439.345 where: short stacking energy: -192.059 Base-Backbone interact. energy: -0.248 local terms energy: -185.258637 where: bonds (distance) C4'-P energy: -33.657 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -39.173 flat angles P-C4'-P energy: -29.830 tors. eta vs tors. theta energy: -53.860 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: 2, replica: 1 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -625.542516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.542516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.549773 (E_RNA) where: Base-Base interactions energy: -440.367 where: short stacking energy: -194.190 Base-Backbone interact. energy: -0.007 local terms energy: -185.176371 where: bonds (distance) C4'-P energy: -38.442 bonds (distance) P-C4' energy: -38.519 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -53.370 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -616.164113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.164113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.273660 (E_RNA) where: Base-Base interactions energy: -433.805 where: short stacking energy: -194.050 Base-Backbone interact. energy: -0.374 local terms energy: -182.094648 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -32.905 flat angles C4'-P-C4' energy: -35.942 flat angles P-C4'-P energy: -29.655 tors. eta vs tors. theta energy: -53.696 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -601.249487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.249487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.499394 (E_RNA) where: Base-Base interactions energy: -428.152 where: short stacking energy: -186.291 Base-Backbone interact. energy: -0.433 local terms energy: -172.914525 where: bonds (distance) C4'-P energy: -33.212 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -30.650 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -584.310571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.310571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.531866 (E_RNA) where: Base-Base interactions energy: -402.612 where: short stacking energy: -178.500 Base-Backbone interact. energy: -0.830 local terms energy: -181.089904 where: bonds (distance) C4'-P energy: -32.401 bonds (distance) P-C4' energy: -35.334 flat angles C4'-P-C4' energy: -39.615 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -577.178234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.178234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.284835 (E_RNA) where: Base-Base interactions energy: -418.258 where: short stacking energy: -177.568 Base-Backbone interact. energy: -0.439 local terms energy: -158.588512 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -35.590 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -49.071 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: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -482.368249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.368249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.313059 (E_RNA) where: Base-Base interactions energy: -336.666 where: short stacking energy: -169.728 Base-Backbone interact. energy: 1.107 local terms energy: -147.754587 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -44.364 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -371.569590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.569590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.744849 (E_RNA) where: Base-Base interactions energy: -233.472 where: short stacking energy: -112.954 Base-Backbone interact. energy: -0.180 local terms energy: -138.093279 where: bonds (distance) C4'-P energy: -31.064 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -23.930 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -489.271094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.271094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.671176 (E_RNA) where: Base-Base interactions energy: -328.583 where: short stacking energy: -146.391 Base-Backbone interact. energy: -0.120 local terms energy: -160.968858 where: bonds (distance) C4'-P energy: -32.646 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -42.955 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -332.958080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.958080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.132283 (E_RNA) where: Base-Base interactions energy: -221.126 where: short stacking energy: -112.395 Base-Backbone interact. energy: 0.287 local terms energy: -112.293038 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -21.655 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -637.695969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.695969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.780947 (E_RNA) where: Base-Base interactions energy: -444.388 where: short stacking energy: -198.085 Base-Backbone interact. energy: -0.083 local terms energy: -193.309515 where: bonds (distance) C4'-P energy: -32.749 bonds (distance) P-C4' energy: -34.089 flat angles C4'-P-C4' energy: -41.149 flat angles P-C4'-P energy: -30.027 tors. eta vs tors. theta energy: -55.295 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -616.970540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.970540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.030855 (E_RNA) where: Base-Base interactions energy: -437.755 where: short stacking energy: -190.276 Base-Backbone interact. energy: 0.045 local terms energy: -179.321252 where: bonds (distance) C4'-P energy: -31.073 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -39.705 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -51.939 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -609.814789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.814789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.837113 (E_RNA) where: Base-Base interactions energy: -417.275 where: short stacking energy: -192.704 Base-Backbone interact. energy: -0.247 local terms energy: -192.315570 where: bonds (distance) C4'-P energy: -31.908 bonds (distance) P-C4' energy: -38.811 flat angles C4'-P-C4' energy: -35.997 flat angles P-C4'-P energy: -28.370 tors. eta vs tors. theta energy: -57.230 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: 303 Temperature: 1.050000 Total energy: -594.447964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.447964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.546537 (E_RNA) where: Base-Base interactions energy: -419.098 where: short stacking energy: -186.398 Base-Backbone interact. energy: -0.361 local terms energy: -175.087739 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -34.023 flat angles C4'-P-C4' energy: -35.836 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -53.292 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -610.029253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.029253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.087750 (E_RNA) where: Base-Base interactions energy: -436.853 where: short stacking energy: -192.707 Base-Backbone interact. energy: -0.025 local terms energy: -173.209507 where: bonds (distance) C4'-P energy: -32.699 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -52.667 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: 303 Temperature: 1.150000 Total energy: -572.281153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.281153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.627443 (E_RNA) where: Base-Base interactions energy: -410.904 where: short stacking energy: -179.077 Base-Backbone interact. energy: -0.664 local terms energy: -161.059303 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -50.795 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: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -485.515936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.515936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.770195 (E_RNA) where: Base-Base interactions energy: -358.979 where: short stacking energy: -154.872 Base-Backbone interact. energy: -0.147 local terms energy: -126.643681 where: bonds (distance) C4'-P energy: -13.949 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -38.778 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -483.892391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.892391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.197246 (E_RNA) where: Base-Base interactions energy: -329.079 where: short stacking energy: -154.394 Base-Backbone interact. energy: -0.194 local terms energy: -154.924797 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -44.649 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -350.081529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.081529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.186615 (E_RNA) where: Base-Base interactions energy: -216.373 where: short stacking energy: -105.839 Base-Backbone interact. energy: -0.650 local terms energy: -133.163881 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -38.256 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -25.146 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: 5 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -322.508037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.508037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.769461 (E_RNA) where: Base-Base interactions energy: -198.973 where: short stacking energy: -97.349 Base-Backbone interact. energy: 0.017 local terms energy: -123.813384 where: bonds (distance) C4'-P energy: -29.959 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -21.643 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: 4 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -632.700730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.700730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.756541 (E_RNA) where: Base-Base interactions energy: -451.999 where: short stacking energy: -187.559 Base-Backbone interact. energy: -0.503 local terms energy: -180.254635 where: bonds (distance) C4'-P energy: -35.329 bonds (distance) P-C4' energy: -36.483 flat angles C4'-P-C4' energy: -39.480 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -52.692 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: 304 Temperature: 0.950000 Total energy: -607.747020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.747020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.981462 (E_RNA) where: Base-Base interactions energy: -431.302 where: short stacking energy: -190.252 Base-Backbone interact. energy: -0.220 local terms energy: -176.459776 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -40.661 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -52.498 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -605.199434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.199434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.430195 (E_RNA) where: Base-Base interactions energy: -436.364 where: short stacking energy: -191.155 Base-Backbone interact. energy: -0.020 local terms energy: -169.046174 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -36.657 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -54.342 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -601.323178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.323178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.452133 (E_RNA) where: Base-Base interactions energy: -423.049 where: short stacking energy: -181.120 Base-Backbone interact. energy: -1.944 local terms energy: -176.459472 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -33.925 flat angles C4'-P-C4' energy: -36.365 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -53.208 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: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -608.422578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.422578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.538350 (E_RNA) where: Base-Base interactions energy: -431.238 where: short stacking energy: -196.849 Base-Backbone interact. energy: -0.073 local terms energy: -177.227615 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -33.732 flat angles C4'-P-C4' energy: -39.255 flat angles P-C4'-P energy: -29.591 tors. eta vs tors. theta energy: -52.324 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -568.451088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.451088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.684904 (E_RNA) where: Base-Base interactions energy: -396.895 where: short stacking energy: -177.585 Base-Backbone interact. energy: -0.161 local terms energy: -171.629357 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -37.774 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -544.962406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.962406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.156849 (E_RNA) where: Base-Base interactions energy: -380.028 where: short stacking energy: -173.324 Base-Backbone interact. energy: -0.219 local terms energy: -164.909405 where: bonds (distance) C4'-P energy: -34.157 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -475.386986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.386986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.577403 (E_RNA) where: Base-Base interactions energy: -328.360 where: short stacking energy: -142.656 Base-Backbone interact. energy: 2.966 local terms energy: -150.182754 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -33.862 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -38.913 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -361.680471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.680471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.815330 (E_RNA) where: Base-Base interactions energy: -236.369 where: short stacking energy: -116.495 Base-Backbone interact. energy: -0.585 local terms energy: -124.861709 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -24.882 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -310.638917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.638917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.814787 (E_RNA) where: Base-Base interactions energy: -181.230 where: short stacking energy: -83.345 Base-Backbone interact. energy: 0.761 local terms energy: -130.345817 where: bonds (distance) C4'-P energy: -35.561 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -15.143 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: 305 Temperature: 0.900000 Total energy: -628.255552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.255552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.326473 (E_RNA) where: Base-Base interactions energy: -439.465 where: short stacking energy: -195.853 Base-Backbone interact. energy: 1.471 local terms energy: -190.333341 where: bonds (distance) C4'-P energy: -34.889 bonds (distance) P-C4' energy: -32.135 flat angles C4'-P-C4' energy: -42.259 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -53.736 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -626.540256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.540256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.726467 (E_RNA) where: Base-Base interactions energy: -436.246 where: short stacking energy: -196.073 Base-Backbone interact. energy: -0.920 local terms energy: -189.559886 where: bonds (distance) C4'-P energy: -35.797 bonds (distance) P-C4' energy: -36.856 flat angles C4'-P-C4' energy: -38.153 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -52.678 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -614.930423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.930423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.231769 (E_RNA) where: Base-Base interactions energy: -439.100 where: short stacking energy: -195.031 Base-Backbone interact. energy: -0.595 local terms energy: -175.536390 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -33.982 flat angles C4'-P-C4' energy: -36.879 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -51.502 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -602.737613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.737613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.808843 (E_RNA) where: Base-Base interactions energy: -422.054 where: short stacking energy: -180.247 Base-Backbone interact. energy: -1.112 local terms energy: -179.642826 where: bonds (distance) C4'-P energy: -33.737 bonds (distance) P-C4' energy: -33.993 flat angles C4'-P-C4' energy: -39.163 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -51.764 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -595.286259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.286259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.359911 (E_RNA) where: Base-Base interactions energy: -420.980 where: short stacking energy: -182.813 Base-Backbone interact. energy: 2.617 local terms energy: -176.996604 where: bonds (distance) C4'-P energy: -30.294 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -37.941 flat angles P-C4'-P energy: -30.789 tors. eta vs tors. theta energy: -51.402 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: 305 Temperature: 1.150000 Total energy: -572.437796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.437796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.657149 (E_RNA) where: Base-Base interactions energy: -416.153 where: short stacking energy: -187.133 Base-Backbone interact. energy: -0.003 local terms energy: -156.501048 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -52.302 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -503.120980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.120980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.294964 (E_RNA) where: Base-Base interactions energy: -356.473 where: short stacking energy: -159.433 Base-Backbone interact. energy: 1.239 local terms energy: -148.060735 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -45.789 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: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -373.456628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.456628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.658455 (E_RNA) where: Base-Base interactions energy: -249.547 where: short stacking energy: -131.378 Base-Backbone interact. energy: -0.877 local terms energy: -123.234518 where: bonds (distance) C4'-P energy: -30.136 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -30.206 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -479.290696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.290696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.483527 (E_RNA) where: Base-Base interactions energy: -328.315 where: short stacking energy: -146.464 Base-Backbone interact. energy: -0.171 local terms energy: -150.997085 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -42.708 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: 2 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -319.947982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.947982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.956474 (E_RNA) where: Base-Base interactions energy: -200.522 where: short stacking energy: -91.814 Base-Backbone interact. energy: -0.657 local terms energy: -118.778368 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -17.508 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: 306 Temperature: 0.900000 Total energy: -618.889169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.889169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.937806 (E_RNA) where: Base-Base interactions energy: -439.784 where: short stacking energy: -192.909 Base-Backbone interact. energy: -0.284 local terms energy: -178.869986 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -33.388 flat angles C4'-P-C4' energy: -37.930 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -56.644 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -622.970653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.970653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.996222 (E_RNA) where: Base-Base interactions energy: -439.009 where: short stacking energy: -193.429 Base-Backbone interact. energy: -0.012 local terms energy: -183.975564 where: bonds (distance) C4'-P energy: -36.392 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -38.911 flat angles P-C4'-P energy: -30.069 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -623.113947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.113947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.224986 (E_RNA) where: Base-Base interactions energy: -437.787 where: short stacking energy: -191.070 Base-Backbone interact. energy: -0.004 local terms energy: -185.434015 where: bonds (distance) C4'-P energy: -32.890 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -41.753 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -53.662 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -599.700230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.700230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.858912 (E_RNA) where: Base-Base interactions energy: -429.548 where: short stacking energy: -182.387 Base-Backbone interact. energy: -0.127 local terms energy: -170.183870 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -38.142 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -583.818530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.818530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.031426 (E_RNA) where: Base-Base interactions energy: -415.428 where: short stacking energy: -173.246 Base-Backbone interact. energy: -0.023 local terms energy: -168.580460 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -34.996 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -588.455159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.455159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.571765 (E_RNA) where: Base-Base interactions energy: -415.960 where: short stacking energy: -188.434 Base-Backbone interact. energy: -0.616 local terms energy: -171.995975 where: bonds (distance) C4'-P energy: -31.548 bonds (distance) P-C4' energy: -33.141 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -54.706 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -487.875641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.875641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.096842 (E_RNA) where: Base-Base interactions energy: -346.839 where: short stacking energy: -158.524 Base-Backbone interact. energy: -0.134 local terms energy: -141.123676 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -39.669 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -365.942974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.942974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.042266 (E_RNA) where: Base-Base interactions energy: -238.008 where: short stacking energy: -125.939 Base-Backbone interact. energy: -0.912 local terms energy: -127.122261 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -33.376 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -27.975 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -508.084438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.084438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.204791 (E_RNA) where: Base-Base interactions energy: -366.125 where: short stacking energy: -163.413 Base-Backbone interact. energy: -0.684 local terms energy: -141.396382 where: bonds (distance) C4'-P energy: -14.878 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -48.232 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: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -300.698334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.698334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.895578 (E_RNA) where: Base-Base interactions energy: -177.241 where: short stacking energy: -89.270 Base-Backbone interact. energy: -1.027 local terms energy: -122.627944 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -16.118 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: 4 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -630.531990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.531990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.539388 (E_RNA) where: Base-Base interactions energy: -448.960 where: short stacking energy: -191.972 Base-Backbone interact. energy: -0.142 local terms energy: -181.437608 where: bonds (distance) C4'-P energy: -31.744 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -40.112 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -52.080 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -609.626493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.626493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.629700 (E_RNA) where: Base-Base interactions energy: -429.996 where: short stacking energy: -191.114 Base-Backbone interact. energy: -0.098 local terms energy: -179.536148 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -37.111 flat angles C4'-P-C4' energy: -35.928 flat angles P-C4'-P energy: -27.841 tors. eta vs tors. theta energy: -51.995 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -623.243626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.243626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.266018 (E_RNA) where: Base-Base interactions energy: -442.213 where: short stacking energy: -189.513 Base-Backbone interact. energy: -0.399 local terms energy: -180.654680 where: bonds (distance) C4'-P energy: -33.060 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -36.156 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -53.371 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: 4, replica: 10 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -594.683304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.683304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.706265 (E_RNA) where: Base-Base interactions energy: -416.799 where: short stacking energy: -177.384 Base-Backbone interact. energy: -0.168 local terms energy: -177.739394 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -29.441 tors. eta vs tors. theta energy: -50.584 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: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -588.054199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.054199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.070679 (E_RNA) where: Base-Base interactions energy: -417.558 where: short stacking energy: -174.783 Base-Backbone interact. energy: -0.219 local terms energy: -170.294472 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -36.689 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -53.088 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -560.801869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.801869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.902727 (E_RNA) where: Base-Base interactions energy: -388.411 where: short stacking energy: -160.510 Base-Backbone interact. energy: -0.256 local terms energy: -172.235817 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -33.898 flat angles C4'-P-C4' energy: -36.223 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -507.408730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.408730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.634986 (E_RNA) where: Base-Base interactions energy: -349.926 where: short stacking energy: -169.255 Base-Backbone interact. energy: -0.378 local terms energy: -157.330791 where: bonds (distance) C4'-P energy: -29.574 bonds (distance) P-C4' energy: -33.333 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -44.358 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: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -493.290116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.290116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.532515 (E_RNA) where: Base-Base interactions energy: -347.085 where: short stacking energy: -156.527 Base-Backbone interact. energy: 1.172 local terms energy: -147.619616 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -42.703 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: 5 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -355.837659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.837659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.846257 (E_RNA) where: Base-Base interactions energy: -237.151 where: short stacking energy: -119.580 Base-Backbone interact. energy: -1.337 local terms energy: -117.358712 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -23.364 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -307.127863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.127863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.532549 (E_RNA) where: Base-Base interactions energy: -193.152 where: short stacking energy: -100.601 Base-Backbone interact. energy: -0.656 local terms energy: -113.724340 where: bonds (distance) C4'-P energy: -35.743 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -14.606 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -627.701712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.701712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.728243 (E_RNA) where: Base-Base interactions energy: -442.993 where: short stacking energy: -199.509 Base-Backbone interact. energy: -0.400 local terms energy: -184.334770 where: bonds (distance) C4'-P energy: -32.536 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -41.383 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -53.371 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: 308 Temperature: 0.950000 Total energy: -622.590691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.590691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.664999 (E_RNA) where: Base-Base interactions energy: -435.177 where: short stacking energy: -191.069 Base-Backbone interact. energy: -0.849 local terms energy: -186.638907 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -35.855 flat angles C4'-P-C4' energy: -38.396 flat angles P-C4'-P energy: -28.179 tors. eta vs tors. theta energy: -53.515 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: 6 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -614.674634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.674634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.919358 (E_RNA) where: Base-Base interactions energy: -433.784 where: short stacking energy: -193.915 Base-Backbone interact. energy: -0.006 local terms energy: -181.129123 where: bonds (distance) C4'-P energy: -34.789 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -37.325 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -53.002 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: 10 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -602.000828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.000828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.000828 (E_RNA) where: Base-Base interactions energy: -424.859 where: short stacking energy: -182.365 Base-Backbone interact. energy: -0.132 local terms energy: -177.009600 where: bonds (distance) C4'-P energy: -31.258 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -38.260 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -54.803 Dist. restrs. and SS energy: -0.000 (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: 308 Temperature: 1.100000 Total energy: -572.900784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.900784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.101784 (E_RNA) where: Base-Base interactions energy: -397.127 where: short stacking energy: -183.586 Base-Backbone interact. energy: -1.420 local terms energy: -174.554669 where: bonds (distance) C4'-P energy: -32.943 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -51.689 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -591.769923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.769923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.011839 (E_RNA) where: Base-Base interactions energy: -423.057 where: short stacking energy: -188.127 Base-Backbone interact. energy: -0.713 local terms energy: -168.242666 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -37.866 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -54.358 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -518.911912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.911912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.093102 (E_RNA) where: Base-Base interactions energy: -362.564 where: short stacking energy: -154.628 Base-Backbone interact. energy: -0.073 local terms energy: -156.455709 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -35.999 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -42.327 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: 3 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -443.599920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.599920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.857402 (E_RNA) where: Base-Base interactions energy: -303.780 where: short stacking energy: -130.320 Base-Backbone interact. energy: -0.710 local terms energy: -139.367658 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -29.792 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: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -339.281610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.281610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.512519 (E_RNA) where: Base-Base interactions energy: -216.113 where: short stacking energy: -116.421 Base-Backbone interact. energy: -0.041 local terms energy: -123.358679 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -27.522 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: 5 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -330.632202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.632202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.901021 (E_RNA) where: Base-Base interactions energy: -223.738 where: short stacking energy: -86.509 Base-Backbone interact. energy: -0.383 local terms energy: -106.779454 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -10.722 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: 1, replica: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -640.273411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.273411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.424213 (E_RNA) where: Base-Base interactions energy: -446.626 where: short stacking energy: -195.987 Base-Backbone interact. energy: -0.205 local terms energy: -193.593999 where: bonds (distance) C4'-P energy: -34.174 bonds (distance) P-C4' energy: -36.353 flat angles C4'-P-C4' energy: -42.354 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -53.428 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: 6 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -625.097869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.097869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.155922 (E_RNA) where: Base-Base interactions energy: -441.851 where: short stacking energy: -183.275 Base-Backbone interact. energy: -0.020 local terms energy: -183.284415 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -34.679 flat angles C4'-P-C4' energy: -36.213 flat angles P-C4'-P energy: -30.601 tors. eta vs tors. theta energy: -53.492 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: 309 Temperature: 1.000000 Total energy: -624.874973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.874973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.044035 (E_RNA) where: Base-Base interactions energy: -440.457 where: short stacking energy: -197.025 Base-Backbone interact. energy: -0.336 local terms energy: -184.251295 where: bonds (distance) C4'-P energy: -30.795 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -40.968 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -57.529 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -590.319469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.319469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.433011 (E_RNA) where: Base-Base interactions energy: -413.644 where: short stacking energy: -178.298 Base-Backbone interact. energy: -0.148 local terms energy: -176.640162 where: bonds (distance) C4'-P energy: -32.190 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -54.236 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: 309 Temperature: 1.100000 Total energy: -599.414141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.414141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.471009 (E_RNA) where: Base-Base interactions energy: -433.199 where: short stacking energy: -189.455 Base-Backbone interact. energy: 1.628 local terms energy: -167.899977 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -37.899 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -593.713220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.713220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.713220 (E_RNA) where: Base-Base interactions energy: -408.955 where: short stacking energy: -174.219 Base-Backbone interact. energy: -0.519 local terms energy: -184.239937 where: bonds (distance) C4'-P energy: -31.694 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -38.848 flat angles P-C4'-P energy: -32.344 tors. eta vs tors. theta energy: -54.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -509.620579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.620579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.770219 (E_RNA) where: Base-Base interactions energy: -351.051 where: short stacking energy: -160.085 Base-Backbone interact. energy: -0.498 local terms energy: -158.221152 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -31.952 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -41.088 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -423.298067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.298067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.612002 (E_RNA) where: Base-Base interactions energy: -274.022 where: short stacking energy: -144.596 Base-Backbone interact. energy: -0.644 local terms energy: -148.945437 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -37.177 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -37.958 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -329.749642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.749642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.014774 (E_RNA) where: Base-Base interactions energy: -203.025 where: short stacking energy: -97.411 Base-Backbone interact. energy: 0.411 local terms energy: -127.401411 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -21.485 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -316.030774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.030774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.469435 (E_RNA) where: Base-Base interactions energy: -190.472 where: short stacking energy: -103.496 Base-Backbone interact. energy: -0.313 local terms energy: -125.684028 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -29.633 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -628.929306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.929306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.292988 (E_RNA) where: Base-Base interactions energy: -441.504 where: short stacking energy: -201.734 Base-Backbone interact. energy: -0.802 local terms energy: -186.987005 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -34.654 flat angles C4'-P-C4' energy: -38.332 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -54.940 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -622.216497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.216497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.296382 (E_RNA) where: Base-Base interactions energy: -436.371 where: short stacking energy: -186.395 Base-Backbone interact. energy: -0.361 local terms energy: -185.563843 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -33.870 flat angles C4'-P-C4' energy: -42.125 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -55.236 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: 10 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -608.829724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.829724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.953264 (E_RNA) where: Base-Base interactions energy: -430.720 where: short stacking energy: -194.429 Base-Backbone interact. energy: -0.393 local terms energy: -177.839550 where: bonds (distance) C4'-P energy: -33.266 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -27.745 tors. eta vs tors. theta energy: -54.974 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -603.678516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.678516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.709723 (E_RNA) where: Base-Base interactions energy: -423.975 where: short stacking energy: -193.206 Base-Backbone interact. energy: -0.429 local terms energy: -179.305686 where: bonds (distance) C4'-P energy: -32.535 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -37.368 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -53.829 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: 310 Temperature: 1.100000 Total energy: -592.547532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.547532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.827916 (E_RNA) where: Base-Base interactions energy: -415.616 where: short stacking energy: -187.356 Base-Backbone interact. energy: -0.414 local terms energy: -176.797747 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -35.312 flat angles C4'-P-C4' energy: -36.331 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -52.018 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -585.848497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.848497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.964228 (E_RNA) where: Base-Base interactions energy: -417.890 where: short stacking energy: -174.094 Base-Backbone interact. energy: -0.098 local terms energy: -167.976857 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -36.310 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -48.158 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: 310 Temperature: 1.200000 Total energy: -489.815108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.815108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.069005 (E_RNA) where: Base-Base interactions energy: -351.057 where: short stacking energy: -168.440 Base-Backbone interact. energy: -0.020 local terms energy: -138.991736 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -492.764588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.764588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.951457 (E_RNA) where: Base-Base interactions energy: -339.443 where: short stacking energy: -150.604 Base-Backbone interact. energy: -0.076 local terms energy: -153.432946 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -34.577 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -41.376 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: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -338.681255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.681255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.800151 (E_RNA) where: Base-Base interactions energy: -212.742 where: short stacking energy: -105.067 Base-Backbone interact. energy: -0.062 local terms energy: -125.995939 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -24.072 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: 5 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -307.230445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.230445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.721847 (E_RNA) where: Base-Base interactions energy: -194.139 where: short stacking energy: -110.089 Base-Backbone interact. energy: -0.955 local terms energy: -112.627618 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -14.965 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: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -627.880086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.880086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.926891 (E_RNA) where: Base-Base interactions energy: -435.320 where: short stacking energy: -196.129 Base-Backbone interact. energy: 0.783 local terms energy: -193.389227 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -34.082 flat angles C4'-P-C4' energy: -43.157 flat angles P-C4'-P energy: -29.165 tors. eta vs tors. theta energy: -56.795 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -621.586292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.586292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.691124 (E_RNA) where: Base-Base interactions energy: -439.993 where: short stacking energy: -192.847 Base-Backbone interact. energy: -1.606 local terms energy: -180.091495 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -34.483 flat angles C4'-P-C4' energy: -38.580 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -57.339 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: 311 Temperature: 1.000000 Total energy: -616.689335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.689335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.759435 (E_RNA) where: Base-Base interactions energy: -436.747 where: short stacking energy: -195.656 Base-Backbone interact. energy: -1.626 local terms energy: -178.386736 where: bonds (distance) C4'-P energy: -30.973 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -35.907 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -54.367 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: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -600.901866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.901866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.015796 (E_RNA) where: Base-Base interactions energy: -420.894 where: short stacking energy: -188.904 Base-Backbone interact. energy: -0.288 local terms energy: -179.833992 where: bonds (distance) C4'-P energy: -32.327 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -37.163 flat angles P-C4'-P energy: -32.018 tors. eta vs tors. theta energy: -49.415 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: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -584.596413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.596413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.937062 (E_RNA) where: Base-Base interactions energy: -414.606 where: short stacking energy: -179.393 Base-Backbone interact. energy: -0.328 local terms energy: -170.003390 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -36.973 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -53.845 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -575.101107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.101107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.421365 (E_RNA) where: Base-Base interactions energy: -417.461 where: short stacking energy: -189.083 Base-Backbone interact. energy: -1.247 local terms energy: -156.713934 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -37.917 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -52.373 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -532.821641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.821641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.088791 (E_RNA) where: Base-Base interactions energy: -363.639 where: short stacking energy: -165.878 Base-Backbone interact. energy: -0.850 local terms energy: -168.599607 where: bonds (distance) C4'-P energy: -32.147 bonds (distance) P-C4' energy: -33.005 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -51.807 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -485.230545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.230545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.243905 (E_RNA) where: Base-Base interactions energy: -338.090 where: short stacking energy: -153.604 Base-Backbone interact. energy: -0.562 local terms energy: -146.591457 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -33.126 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -42.035 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: 2 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -339.479926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.479926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.653326 (E_RNA) where: Base-Base interactions energy: -226.928 where: short stacking energy: -111.846 Base-Backbone interact. energy: -0.690 local terms energy: -112.036124 where: bonds (distance) C4'-P energy: -34.899 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -15.622 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: 5 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -310.200688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.200688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.639438 (E_RNA) where: Base-Base interactions energy: -190.646 where: short stacking energy: -99.216 Base-Backbone interact. energy: -0.397 local terms energy: -119.597159 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -26.459 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -624.421717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.421717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.481592 (E_RNA) where: Base-Base interactions energy: -433.453 where: short stacking energy: -197.980 Base-Backbone interact. energy: -0.017 local terms energy: -191.011298 where: bonds (distance) C4'-P energy: -36.140 bonds (distance) P-C4' energy: -34.617 flat angles C4'-P-C4' energy: -39.321 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -55.423 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -620.082594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.082594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.421216 (E_RNA) where: Base-Base interactions energy: -431.745 where: short stacking energy: -189.302 Base-Backbone interact. energy: -0.204 local terms energy: -188.472856 where: bonds (distance) C4'-P energy: -33.259 bonds (distance) P-C4' energy: -37.028 flat angles C4'-P-C4' energy: -39.690 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -54.909 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -612.675802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.675802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.786752 (E_RNA) where: Base-Base interactions energy: -426.547 where: short stacking energy: -184.155 Base-Backbone interact. energy: -0.642 local terms energy: -185.597541 where: bonds (distance) C4'-P energy: -36.508 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -41.654 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -51.188 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: 312 Temperature: 1.050000 Total energy: -603.084777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.084777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.211929 (E_RNA) where: Base-Base interactions energy: -435.583 where: short stacking energy: -189.706 Base-Backbone interact. energy: -0.310 local terms energy: -167.318785 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -34.186 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -53.138 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: 4 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -588.906444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.906444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.920163 (E_RNA) where: Base-Base interactions energy: -420.580 where: short stacking energy: -174.384 Base-Backbone interact. energy: -1.196 local terms energy: -167.144463 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -36.983 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -52.532 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -558.279801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.279801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.286735 (E_RNA) where: Base-Base interactions energy: -378.216 where: short stacking energy: -166.407 Base-Backbone interact. energy: -1.429 local terms energy: -178.641484 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -35.279 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -55.320 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -514.760279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.760279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.248405 (E_RNA) where: Base-Base interactions energy: -354.181 where: short stacking energy: -161.550 Base-Backbone interact. energy: -1.072 local terms energy: -159.995556 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -45.596 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -472.879280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.879280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.965842 (E_RNA) where: Base-Base interactions energy: -339.400 where: short stacking energy: -150.414 Base-Backbone interact. energy: -0.179 local terms energy: -133.386106 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -40.152 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: 5 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -323.176740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.176740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.252995 (E_RNA) where: Base-Base interactions energy: -204.895 where: short stacking energy: -103.519 Base-Backbone interact. energy: -0.438 local terms energy: -117.919973 where: bonds (distance) C4'-P energy: -30.749 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -14.970 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: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -351.294888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.294888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.485460 (E_RNA) where: Base-Base interactions energy: -219.800 where: short stacking energy: -113.321 Base-Backbone interact. energy: -0.772 local terms energy: -130.913819 where: bonds (distance) C4'-P energy: -30.646 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -29.666 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: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -626.785112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.785112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.785112 (E_RNA) where: Base-Base interactions energy: -440.015 where: short stacking energy: -197.924 Base-Backbone interact. energy: 0.579 local terms energy: -187.349053 where: bonds (distance) C4'-P energy: -34.186 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -37.699 flat angles P-C4'-P energy: -28.335 tors. eta vs tors. theta energy: -55.158 Dist. restrs. and SS energy: 0.000 (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: 313 Temperature: 0.950000 Total energy: -634.785780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.785780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.821329 (E_RNA) where: Base-Base interactions energy: -441.543 where: short stacking energy: -199.245 Base-Backbone interact. energy: -0.067 local terms energy: -193.211421 where: bonds (distance) C4'-P energy: -38.545 bonds (distance) P-C4' energy: -32.386 flat angles C4'-P-C4' energy: -37.610 flat angles P-C4'-P energy: -30.893 tors. eta vs tors. theta energy: -53.778 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -610.844472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.844472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.894537 (E_RNA) where: Base-Base interactions energy: -428.224 where: short stacking energy: -181.779 Base-Backbone interact. energy: -0.297 local terms energy: -182.373028 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -32.927 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -55.646 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -577.195233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.195233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.232277 (E_RNA) where: Base-Base interactions energy: -402.304 where: short stacking energy: -184.504 Base-Backbone interact. energy: -1.171 local terms energy: -173.757139 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -33.574 flat angles C4'-P-C4' energy: -37.958 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -53.344 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: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -573.479660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.479660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.717060 (E_RNA) where: Base-Base interactions energy: -407.918 where: short stacking energy: -176.239 Base-Backbone interact. energy: 0.034 local terms energy: -165.833317 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -51.928 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: 9 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -573.403694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.403694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.587390 (E_RNA) where: Base-Base interactions energy: -400.594 where: short stacking energy: -178.790 Base-Backbone interact. energy: -0.358 local terms energy: -172.635918 where: bonds (distance) C4'-P energy: -30.484 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -36.701 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -49.569 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: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -530.867843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.867843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.106628 (E_RNA) where: Base-Base interactions energy: -363.701 where: short stacking energy: -166.808 Base-Backbone interact. energy: 0.005 local terms energy: -167.410466 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -38.865 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -55.882 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: 8 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -492.878102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.878102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.079808 (E_RNA) where: Base-Base interactions energy: -334.634 where: short stacking energy: -165.519 Base-Backbone interact. energy: -0.844 local terms energy: -157.602025 where: bonds (distance) C4'-P energy: -31.412 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -41.645 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: 313 Temperature: 1.300000 Total energy: -329.022269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.022269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.564817 (E_RNA) where: Base-Base interactions energy: -207.163 where: short stacking energy: -97.254 Base-Backbone interact. energy: -0.190 local terms energy: -122.211549 where: bonds (distance) C4'-P energy: -32.306 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -18.328 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: 10, replica: 2 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -307.897925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.897925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.223116 (E_RNA) where: Base-Base interactions energy: -188.890 where: short stacking energy: -89.541 Base-Backbone interact. energy: -1.019 local terms energy: -118.313818 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -18.904 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -633.127895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.127895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.249532 (E_RNA) where: Base-Base interactions energy: -453.601 where: short stacking energy: -192.659 Base-Backbone interact. energy: -0.679 local terms energy: -178.970006 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -37.608 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -56.237 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: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -615.659404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.659404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.780822 (E_RNA) where: Base-Base interactions energy: -426.091 where: short stacking energy: -187.764 Base-Backbone interact. energy: 0.031 local terms energy: -189.720921 where: bonds (distance) C4'-P energy: -34.027 bonds (distance) P-C4' energy: -35.807 flat angles C4'-P-C4' energy: -38.190 flat angles P-C4'-P energy: -28.924 tors. eta vs tors. theta energy: -52.773 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -600.892883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.892883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.908694 (E_RNA) where: Base-Base interactions energy: -419.785 where: short stacking energy: -183.925 Base-Backbone interact. energy: -0.382 local terms energy: -180.741866 where: bonds (distance) C4'-P energy: -32.860 bonds (distance) P-C4' energy: -38.008 flat angles C4'-P-C4' energy: -36.152 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -51.532 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -598.189607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.189607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.613675 (E_RNA) where: Base-Base interactions energy: -422.577 where: short stacking energy: -185.403 Base-Backbone interact. energy: -0.637 local terms energy: -175.399325 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -32.525 flat angles C4'-P-C4' energy: -40.074 flat angles P-C4'-P energy: -29.880 tors. eta vs tors. theta energy: -47.211 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -594.625639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.625639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.631466 (E_RNA) where: Base-Base interactions energy: -421.421 where: short stacking energy: -169.475 Base-Backbone interact. energy: -0.733 local terms energy: -172.477233 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -32.632 flat angles C4'-P-C4' energy: -36.855 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -49.594 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: 9 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -576.532024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.532024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.566482 (E_RNA) where: Base-Base interactions energy: -414.759 where: short stacking energy: -175.148 Base-Backbone interact. energy: -0.115 local terms energy: -161.691839 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -38.311 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -51.041 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: 8 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -512.099037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.099037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.211695 (E_RNA) where: Base-Base interactions energy: -344.606 where: short stacking energy: -158.936 Base-Backbone interact. energy: -0.499 local terms energy: -167.106684 where: bonds (distance) C4'-P energy: -33.888 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -37.089 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -45.139 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -507.990041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.990041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.203649 (E_RNA) where: Base-Base interactions energy: -353.575 where: short stacking energy: -147.139 Base-Backbone interact. energy: -0.390 local terms energy: -154.238417 where: bonds (distance) C4'-P energy: -30.824 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -46.720 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -326.049050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.049050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.077537 (E_RNA) where: Base-Base interactions energy: -193.858 where: short stacking energy: -99.311 Base-Backbone interact. energy: -0.407 local terms energy: -131.812704 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -32.977 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -18.355 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: 10, replica: 2 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -304.058194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.058194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.428269 (E_RNA) where: Base-Base interactions energy: -188.214 where: short stacking energy: -98.419 Base-Backbone interact. energy: -1.503 local terms energy: -114.710673 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -20.974 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -626.295739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.295739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.399719 (E_RNA) where: Base-Base interactions energy: -437.344 where: short stacking energy: -199.022 Base-Backbone interact. energy: -0.775 local terms energy: -188.280830 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -35.431 flat angles C4'-P-C4' energy: -40.076 flat angles P-C4'-P energy: -28.859 tors. eta vs tors. theta energy: -54.131 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -615.349753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.349753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.569809 (E_RNA) where: Base-Base interactions energy: -431.154 where: short stacking energy: -195.222 Base-Backbone interact. energy: -0.668 local terms energy: -183.747891 where: bonds (distance) C4'-P energy: -35.314 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -39.310 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -53.589 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -618.966400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.966400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.117394 (E_RNA) where: Base-Base interactions energy: -441.623 where: short stacking energy: -201.062 Base-Backbone interact. energy: 0.923 local terms energy: -178.417952 where: bonds (distance) C4'-P energy: -33.440 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -37.375 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -51.973 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -610.444231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.444231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.524553 (E_RNA) where: Base-Base interactions energy: -432.696 where: short stacking energy: -195.976 Base-Backbone interact. energy: -0.025 local terms energy: -177.802974 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -38.379 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -51.826 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: 4 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -579.078156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.078156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.394229 (E_RNA) where: Base-Base interactions energy: -406.756 where: short stacking energy: -183.642 Base-Backbone interact. energy: -0.318 local terms energy: -172.320263 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -53.528 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -585.550915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.550915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.551093 (E_RNA) where: Base-Base interactions energy: -407.460 where: short stacking energy: -183.424 Base-Backbone interact. energy: -0.097 local terms energy: -177.994171 where: bonds (distance) C4'-P energy: -35.789 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -53.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -532.996350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.996350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.040520 (E_RNA) where: Base-Base interactions energy: -385.343 where: short stacking energy: -168.431 Base-Backbone interact. energy: -0.104 local terms energy: -147.593849 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -36.203 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -43.831 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: 3 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -459.319041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.319041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.351665 (E_RNA) where: Base-Base interactions energy: -320.060 where: short stacking energy: -140.335 Base-Backbone interact. energy: 0.479 local terms energy: -139.770580 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -34.776 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -350.351170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.351170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.508507 (E_RNA) where: Base-Base interactions energy: -226.015 where: short stacking energy: -105.217 Base-Backbone interact. energy: -0.410 local terms energy: -124.083965 where: bonds (distance) C4'-P energy: -35.192 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -22.738 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: 2 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -301.257230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.257230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.344670 (E_RNA) where: Base-Base interactions energy: -196.802 where: short stacking energy: -102.467 Base-Backbone interact. energy: 0.433 local terms energy: -104.975141 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -17.743 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: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -624.911186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.911186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.956194 (E_RNA) where: Base-Base interactions energy: -432.086 where: short stacking energy: -193.099 Base-Backbone interact. energy: -0.078 local terms energy: -192.792285 where: bonds (distance) C4'-P energy: -31.010 bonds (distance) P-C4' energy: -32.455 flat angles C4'-P-C4' energy: -41.151 flat angles P-C4'-P energy: -29.600 tors. eta vs tors. theta energy: -58.575 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: 316 Temperature: 0.950000 Total energy: -604.936933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.936933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.124962 (E_RNA) where: Base-Base interactions energy: -420.938 where: short stacking energy: -195.528 Base-Backbone interact. energy: -0.757 local terms energy: -183.430346 where: bonds (distance) C4'-P energy: -36.120 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -29.317 tors. eta vs tors. theta energy: -55.578 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: 10 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -606.481663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.481663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.631062 (E_RNA) where: Base-Base interactions energy: -417.482 where: short stacking energy: -181.503 Base-Backbone interact. energy: -0.338 local terms energy: -188.811037 where: bonds (distance) C4'-P energy: -35.018 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -38.501 flat angles P-C4'-P energy: -31.650 tors. eta vs tors. theta energy: -53.168 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: 1 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -600.967747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.967747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.981045 (E_RNA) where: Base-Base interactions energy: -431.204 where: short stacking energy: -199.487 Base-Backbone interact. energy: -0.324 local terms energy: -169.452532 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -33.477 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -55.345 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -594.530642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.530642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.674882 (E_RNA) where: Base-Base interactions energy: -430.933 where: short stacking energy: -193.860 Base-Backbone interact. energy: -0.232 local terms energy: -163.509639 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -48.000 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: 4 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -579.278652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.278652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.479114 (E_RNA) where: Base-Base interactions energy: -395.722 where: short stacking energy: -177.758 Base-Backbone interact. energy: -0.682 local terms energy: -183.075728 where: bonds (distance) C4'-P energy: -32.296 bonds (distance) P-C4' energy: -40.201 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -54.985 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -550.160238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.160238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.443097 (E_RNA) where: Base-Base interactions energy: -382.971 where: short stacking energy: -171.862 Base-Backbone interact. energy: -1.035 local terms energy: -166.437181 where: bonds (distance) C4'-P energy: -33.613 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -46.476 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -412.058243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.058243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.309798 (E_RNA) where: Base-Base interactions energy: -275.283 where: short stacking energy: -118.581 Base-Backbone interact. energy: 0.719 local terms energy: -137.745898 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -34.307 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: 9, replica: 5 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -405.577587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.577587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.921441 (E_RNA) where: Base-Base interactions energy: -270.141 where: short stacking energy: -123.974 Base-Backbone interact. energy: -0.453 local terms energy: -135.327518 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -27.088 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -303.265809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.265809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.575681 (E_RNA) where: Base-Base interactions energy: -193.923 where: short stacking energy: -95.977 Base-Backbone interact. energy: 5.508 local terms energy: -115.160431 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -22.132 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: 1, replica: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -613.688610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.688610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.750565 (E_RNA) where: Base-Base interactions energy: -424.183 where: short stacking energy: -190.981 Base-Backbone interact. energy: -0.182 local terms energy: -189.385687 where: bonds (distance) C4'-P energy: -34.899 bonds (distance) P-C4' energy: -36.656 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -29.197 tors. eta vs tors. theta energy: -53.224 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: 10 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -633.306043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.306043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.444031 (E_RNA) where: Base-Base interactions energy: -441.043 where: short stacking energy: -200.826 Base-Backbone interact. energy: 0.215 local terms energy: -192.615604 where: bonds (distance) C4'-P energy: -33.071 bonds (distance) P-C4' energy: -35.437 flat angles C4'-P-C4' energy: -39.955 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -53.859 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: 317 Temperature: 1.000000 Total energy: -606.153177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.153177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.153177 (E_RNA) where: Base-Base interactions energy: -434.992 where: short stacking energy: -191.724 Base-Backbone interact. energy: -0.069 local terms energy: -171.092832 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -39.640 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -53.139 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: 4, replica: 1 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -599.291338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.291338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.500295 (E_RNA) where: Base-Base interactions energy: -420.011 where: short stacking energy: -193.751 Base-Backbone interact. energy: -0.366 local terms energy: -179.123615 where: bonds (distance) C4'-P energy: -31.520 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -37.442 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -55.286 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: 5, replica: 9 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -580.486803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.486803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.942777 (E_RNA) where: Base-Base interactions energy: -403.036 where: short stacking energy: -180.478 Base-Backbone interact. energy: -1.851 local terms energy: -176.054856 where: bonds (distance) C4'-P energy: -32.782 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -28.405 tors. eta vs tors. theta energy: -54.573 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: 6, replica: 4 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -585.592830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.592830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.790225 (E_RNA) where: Base-Base interactions energy: -404.310 where: short stacking energy: -178.800 Base-Backbone interact. energy: -0.252 local terms energy: -181.228331 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -41.877 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -52.937 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: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -539.647739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.647739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.981082 (E_RNA) where: Base-Base interactions energy: -380.131 where: short stacking energy: -159.578 Base-Backbone interact. energy: -0.567 local terms energy: -159.282523 where: bonds (distance) C4'-P energy: -33.732 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -46.380 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -391.076245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.076245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.530924 (E_RNA) where: Base-Base interactions energy: -268.948 where: short stacking energy: -125.242 Base-Backbone interact. energy: -0.287 local terms energy: -122.296058 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -29.743 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -421.832330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.832330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.080827 (E_RNA) where: Base-Base interactions energy: -295.922 where: short stacking energy: -135.381 Base-Backbone interact. energy: -3.125 local terms energy: -123.034149 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -32.067 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: 2 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -324.183999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.183999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.475021 (E_RNA) where: Base-Base interactions energy: -205.090 where: short stacking energy: -94.959 Base-Backbone interact. energy: -1.617 local terms energy: -117.768312 where: bonds (distance) C4'-P energy: -33.416 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -15.717 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: 1, replica: 10 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -640.744096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.744096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.804230 (E_RNA) where: Base-Base interactions energy: -453.960 where: short stacking energy: -201.596 Base-Backbone interact. energy: -0.268 local terms energy: -186.576289 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -35.668 flat angles C4'-P-C4' energy: -38.797 flat angles P-C4'-P energy: -30.423 tors. eta vs tors. theta energy: -51.922 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -623.659616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.659616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.705362 (E_RNA) where: Base-Base interactions energy: -430.243 where: short stacking energy: -190.281 Base-Backbone interact. energy: -0.590 local terms energy: -192.873020 where: bonds (distance) C4'-P energy: -36.178 bonds (distance) P-C4' energy: -34.431 flat angles C4'-P-C4' energy: -38.575 flat angles P-C4'-P energy: -31.044 tors. eta vs tors. theta energy: -52.645 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -608.680465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.680465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.683910 (E_RNA) where: Base-Base interactions energy: -432.509 where: short stacking energy: -200.229 Base-Backbone interact. energy: -0.984 local terms energy: -175.191632 where: bonds (distance) C4'-P energy: -32.731 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -36.613 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -53.410 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: 1 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -602.520428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.520428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.973717 (E_RNA) where: Base-Base interactions energy: -428.026 where: short stacking energy: -185.676 Base-Backbone interact. energy: -0.860 local terms energy: -174.087490 where: bonds (distance) C4'-P energy: -31.243 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -39.175 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -53.160 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -593.320470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.320470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.335243 (E_RNA) where: Base-Base interactions energy: -414.993 where: short stacking energy: -188.055 Base-Backbone interact. energy: -0.374 local terms energy: -177.968521 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -33.010 flat angles C4'-P-C4' energy: -35.570 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -56.288 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -583.366742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.366742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.615277 (E_RNA) where: Base-Base interactions energy: -402.172 where: short stacking energy: -180.060 Base-Backbone interact. energy: -0.318 local terms energy: -181.125103 where: bonds (distance) C4'-P energy: -34.246 bonds (distance) P-C4' energy: -33.508 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -52.640 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -532.393714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.393714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.445953 (E_RNA) where: Base-Base interactions energy: -367.981 where: short stacking energy: -157.544 Base-Backbone interact. energy: -0.401 local terms energy: -164.064037 where: bonds (distance) C4'-P energy: -36.784 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -44.566 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -400.290013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.290013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.382670 (E_RNA) where: Base-Base interactions energy: -259.347 where: short stacking energy: -122.516 Base-Backbone interact. energy: -0.775 local terms energy: -140.260804 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -27.635 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -398.893179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.893179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.459132 (E_RNA) where: Base-Base interactions energy: -254.909 where: short stacking energy: -118.961 Base-Backbone interact. energy: -0.251 local terms energy: -144.299742 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -30.461 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -324.887859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.887859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.343150 (E_RNA) where: Base-Base interactions energy: -197.092 where: short stacking energy: -110.447 Base-Backbone interact. energy: 0.348 local terms energy: -128.598998 where: bonds (distance) C4'-P energy: -32.860 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -21.765 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: 1, replica: 10 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -636.318735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.318735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.318735 (E_RNA) where: Base-Base interactions energy: -445.895 where: short stacking energy: -201.033 Base-Backbone interact. energy: -0.442 local terms energy: -189.982301 where: bonds (distance) C4'-P energy: -34.662 bonds (distance) P-C4' energy: -36.543 flat angles C4'-P-C4' energy: -37.368 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -53.739 Dist. restrs. and SS energy: -0.000 (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: 319 Temperature: 0.950000 Total energy: -609.208838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.208838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.243843 (E_RNA) where: Base-Base interactions energy: -430.400 where: short stacking energy: -184.761 Base-Backbone interact. energy: -0.017 local terms energy: -178.826510 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -34.196 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -53.884 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -616.283531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.283531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.292750 (E_RNA) where: Base-Base interactions energy: -428.500 where: short stacking energy: -192.083 Base-Backbone interact. energy: -0.028 local terms energy: -187.764660 where: bonds (distance) C4'-P energy: -34.496 bonds (distance) P-C4' energy: -40.700 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -53.568 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: 1 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -600.090059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.090059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.207112 (E_RNA) where: Base-Base interactions energy: -426.261 where: short stacking energy: -192.575 Base-Backbone interact. energy: -0.740 local terms energy: -173.206555 where: bonds (distance) C4'-P energy: -30.700 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -49.272 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: 9 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -599.887100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.887100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.994318 (E_RNA) where: Base-Base interactions energy: -424.259 where: short stacking energy: -197.901 Base-Backbone interact. energy: -0.251 local terms energy: -175.484888 where: bonds (distance) C4'-P energy: -34.191 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -35.944 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -58.024 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: 4 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -574.333920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.333920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.504311 (E_RNA) where: Base-Base interactions energy: -397.046 where: short stacking energy: -173.957 Base-Backbone interact. energy: -0.001 local terms energy: -177.456671 where: bonds (distance) C4'-P energy: -30.042 bonds (distance) P-C4' energy: -34.627 flat angles C4'-P-C4' energy: -36.022 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -557.775685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.775685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.954416 (E_RNA) where: Base-Base interactions energy: -394.043 where: short stacking energy: -176.526 Base-Backbone interact. energy: -0.928 local terms energy: -162.983356 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -53.428 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -437.945895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.945895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.242052 (E_RNA) where: Base-Base interactions energy: -295.885 where: short stacking energy: -141.700 Base-Backbone interact. energy: -0.659 local terms energy: -141.697630 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -35.670 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -411.949243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.949243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.194937 (E_RNA) where: Base-Base interactions energy: -278.532 where: short stacking energy: -129.554 Base-Backbone interact. energy: 1.759 local terms energy: -135.421860 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -33.929 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -29.997 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: 2 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -331.657633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.657633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.768071 (E_RNA) where: Base-Base interactions energy: -209.451 where: short stacking energy: -95.423 Base-Backbone interact. energy: -0.695 local terms energy: -121.622467 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -21.457 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: 10 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -634.023275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.023275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.159818 (E_RNA) where: Base-Base interactions energy: -444.790 where: short stacking energy: -193.298 Base-Backbone interact. energy: -0.410 local terms energy: -188.959519 where: bonds (distance) C4'-P energy: -33.102 bonds (distance) P-C4' energy: -37.520 flat angles C4'-P-C4' energy: -36.927 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -55.846 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -613.407902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.407902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.497998 (E_RNA) where: Base-Base interactions energy: -428.920 where: short stacking energy: -197.011 Base-Backbone interact. energy: -0.670 local terms energy: -183.908183 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -37.907 flat angles C4'-P-C4' energy: -35.929 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -54.795 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -617.219124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.219124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.255008 (E_RNA) where: Base-Base interactions energy: -428.485 where: short stacking energy: -193.711 Base-Backbone interact. energy: -1.842 local terms energy: -186.927713 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -37.572 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -31.367 tors. eta vs tors. theta energy: -55.631 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: 6 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -603.273153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.273153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.323441 (E_RNA) where: Base-Base interactions energy: -418.834 where: short stacking energy: -191.194 Base-Backbone interact. energy: -0.331 local terms energy: -184.159311 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -35.025 flat angles C4'-P-C4' energy: -36.792 flat angles P-C4'-P energy: -31.126 tors. eta vs tors. theta energy: -55.559 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: 4 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -578.600807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.600807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.694479 (E_RNA) where: Base-Base interactions energy: -408.305 where: short stacking energy: -171.399 Base-Backbone interact. energy: -0.646 local terms energy: -169.743377 where: bonds (distance) C4'-P energy: -33.018 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -36.458 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -47.220 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -582.222842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.222842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.279548 (E_RNA) where: Base-Base interactions energy: -415.154 where: short stacking energy: -183.100 Base-Backbone interact. energy: -0.130 local terms energy: -166.996075 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -554.880905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.880905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.912479 (E_RNA) where: Base-Base interactions energy: -386.155 where: short stacking energy: -170.295 Base-Backbone interact. energy: -0.011 local terms energy: -168.746603 where: bonds (distance) C4'-P energy: -31.283 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -49.418 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: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -442.082803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.082803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.172817 (E_RNA) where: Base-Base interactions energy: -299.091 where: short stacking energy: -132.325 Base-Backbone interact. energy: -0.413 local terms energy: -142.669005 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -30.706 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: 3 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -452.287095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.287095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.854548 (E_RNA) where: Base-Base interactions energy: -317.495 where: short stacking energy: -139.466 Base-Backbone interact. energy: -0.249 local terms energy: -135.111118 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -39.511 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -316.223333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.223333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.341508 (E_RNA) where: Base-Base interactions energy: -180.631 where: short stacking energy: -89.253 Base-Backbone interact. energy: 1.949 local terms energy: -137.659583 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -33.372 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -21.102 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: 10 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -625.645282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.645282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.720337 (E_RNA) where: Base-Base interactions energy: -434.483 where: short stacking energy: -196.348 Base-Backbone interact. energy: -0.542 local terms energy: -190.694735 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -39.485 flat angles C4'-P-C4' energy: -40.435 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -54.409 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -629.612918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.612918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.631674 (E_RNA) where: Base-Base interactions energy: -435.584 where: short stacking energy: -187.683 Base-Backbone interact. energy: -0.604 local terms energy: -193.443738 where: bonds (distance) C4'-P energy: -35.158 bonds (distance) P-C4' energy: -36.075 flat angles C4'-P-C4' energy: -40.068 flat angles P-C4'-P energy: -30.186 tors. eta vs tors. theta energy: -51.957 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: 321 Temperature: 1.000000 Total energy: -633.477808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.477808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.497619 (E_RNA) where: Base-Base interactions energy: -440.811 where: short stacking energy: -200.278 Base-Backbone interact. energy: -0.139 local terms energy: -192.547368 where: bonds (distance) C4'-P energy: -35.253 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -38.380 flat angles P-C4'-P energy: -30.958 tors. eta vs tors. theta energy: -56.422 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -600.645740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.645740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.081546 (E_RNA) where: Base-Base interactions energy: -433.226 where: short stacking energy: -185.936 Base-Backbone interact. energy: -0.263 local terms energy: -167.591735 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -587.130418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.130418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.333352 (E_RNA) where: Base-Base interactions energy: -416.991 where: short stacking energy: -189.696 Base-Backbone interact. energy: -0.599 local terms energy: -169.743429 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -52.326 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -592.716978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.716978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.997010 (E_RNA) where: Base-Base interactions energy: -424.579 where: short stacking energy: -184.913 Base-Backbone interact. energy: 1.419 local terms energy: -169.836879 where: bonds (distance) C4'-P energy: -31.200 bonds (distance) P-C4' energy: -35.197 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -53.885 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -537.562595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.562595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.648482 (E_RNA) where: Base-Base interactions energy: -366.305 where: short stacking energy: -150.133 Base-Backbone interact. energy: -0.820 local terms energy: -170.523522 where: bonds (distance) C4'-P energy: -34.358 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -46.102 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: 3 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -438.405220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.405220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.868481 (E_RNA) where: Base-Base interactions energy: -292.634 where: short stacking energy: -141.191 Base-Backbone interact. energy: -1.029 local terms energy: -145.205072 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -31.741 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -432.916933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.916933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.969480 (E_RNA) where: Base-Base interactions energy: -290.808 where: short stacking energy: -129.244 Base-Backbone interact. energy: -1.978 local terms energy: -140.183358 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -30.278 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: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -310.618649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.618649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.117449 (E_RNA) where: Base-Base interactions energy: -194.631 where: short stacking energy: -96.157 Base-Backbone interact. energy: -0.784 local terms energy: -115.702842 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -17.814 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -629.218012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.218012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.276602 (E_RNA) where: Base-Base interactions energy: -454.082 where: short stacking energy: -204.747 Base-Backbone interact. energy: 0.399 local terms energy: -175.593724 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -39.504 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: -54.291 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -625.986846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.986846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.105973 (E_RNA) where: Base-Base interactions energy: -432.489 where: short stacking energy: -190.710 Base-Backbone interact. energy: -0.692 local terms energy: -192.924690 where: bonds (distance) C4'-P energy: -32.274 bonds (distance) P-C4' energy: -38.332 flat angles C4'-P-C4' energy: -40.046 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -54.456 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: 7 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -614.985486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.985486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.002890 (E_RNA) where: Base-Base interactions energy: -428.649 where: short stacking energy: -193.191 Base-Backbone interact. energy: -0.192 local terms energy: -186.161092 where: bonds (distance) C4'-P energy: -34.030 bonds (distance) P-C4' energy: -34.133 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -29.960 tors. eta vs tors. theta energy: -56.923 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: 6 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -599.875738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.875738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.070577 (E_RNA) where: Base-Base interactions energy: -416.023 where: short stacking energy: -184.973 Base-Backbone interact. energy: -0.042 local terms energy: -184.005733 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -35.007 flat angles C4'-P-C4' energy: -39.797 flat angles P-C4'-P energy: -29.648 tors. eta vs tors. theta energy: -50.043 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: 4 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -582.887408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.887408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.008175 (E_RNA) where: Base-Base interactions energy: -424.846 where: short stacking energy: -191.075 Base-Backbone interact. energy: -1.050 local terms energy: -157.112486 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -31.473 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -53.157 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: 9 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -581.954716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.954716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.007269 (E_RNA) where: Base-Base interactions energy: -412.462 where: short stacking energy: -186.313 Base-Backbone interact. energy: -1.591 local terms energy: -167.954386 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -37.687 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -55.800 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: 8 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -564.550912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.550912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.879604 (E_RNA) where: Base-Base interactions energy: -400.364 where: short stacking energy: -176.360 Base-Backbone interact. energy: -1.459 local terms energy: -163.056644 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -53.713 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -456.506590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.506590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.651965 (E_RNA) where: Base-Base interactions energy: -318.338 where: short stacking energy: -150.136 Base-Backbone interact. energy: -0.149 local terms energy: -138.164964 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -40.781 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -439.950341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.950341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.545071 (E_RNA) where: Base-Base interactions energy: -303.105 where: short stacking energy: -140.169 Base-Backbone interact. energy: -1.020 local terms energy: -136.420391 where: bonds (distance) C4'-P energy: -31.748 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -34.440 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -315.106654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.106654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.206644 (E_RNA) where: Base-Base interactions energy: -189.076 where: short stacking energy: -98.505 Base-Backbone interact. energy: -1.909 local terms energy: -124.221814 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -22.159 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -632.035272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.035272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.046185 (E_RNA) where: Base-Base interactions energy: -439.556 where: short stacking energy: -194.787 Base-Backbone interact. energy: -0.663 local terms energy: -191.826914 where: bonds (distance) C4'-P energy: -35.080 bonds (distance) P-C4' energy: -37.196 flat angles C4'-P-C4' energy: -38.379 flat angles P-C4'-P energy: -29.950 tors. eta vs tors. theta energy: -51.222 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: 7 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -633.440975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.440975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.657066 (E_RNA) where: Base-Base interactions energy: -435.292 where: short stacking energy: -199.218 Base-Backbone interact. energy: -0.581 local terms energy: -197.784724 where: bonds (distance) C4'-P energy: -35.275 bonds (distance) P-C4' energy: -35.117 flat angles C4'-P-C4' energy: -39.459 flat angles P-C4'-P energy: -30.649 tors. eta vs tors. theta energy: -57.285 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -614.155218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.155218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.227407 (E_RNA) where: Base-Base interactions energy: -434.366 where: short stacking energy: -187.180 Base-Backbone interact. energy: -1.224 local terms energy: -178.637757 where: bonds (distance) C4'-P energy: -31.081 bonds (distance) P-C4' energy: -34.312 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -53.426 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: 4 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -601.117536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.117536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.277081 (E_RNA) where: Base-Base interactions energy: -440.321 where: short stacking energy: -194.794 Base-Backbone interact. energy: -0.602 local terms energy: -160.353830 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -38.004 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -587.091433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.091433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.296625 (E_RNA) where: Base-Base interactions energy: -404.970 where: short stacking energy: -180.943 Base-Backbone interact. energy: -0.532 local terms energy: -181.794681 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -36.177 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -29.581 tors. eta vs tors. theta energy: -51.316 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -591.987711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.987711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.119874 (E_RNA) where: Base-Base interactions energy: -424.115 where: short stacking energy: -196.993 Base-Backbone interact. energy: 0.621 local terms energy: -168.626193 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -40.795 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -56.884 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -558.310432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.310432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.446489 (E_RNA) where: Base-Base interactions energy: -395.080 where: short stacking energy: -170.816 Base-Backbone interact. energy: -0.118 local terms energy: -163.248872 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -33.410 flat angles C4'-P-C4' energy: -36.886 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -47.704 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: 3 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -466.501477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.501477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.236362 (E_RNA) where: Base-Base interactions energy: -309.482 where: short stacking energy: -133.173 Base-Backbone interact. energy: -1.174 local terms energy: -156.579979 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -33.231 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -42.460 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -450.266538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.266538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.675599 (E_RNA) where: Base-Base interactions energy: -302.355 where: short stacking energy: -132.322 Base-Backbone interact. energy: -0.039 local terms energy: -148.280902 where: bonds (distance) C4'-P energy: -32.174 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -37.090 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: 10, replica: 2 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -311.966000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.966000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.166015 (E_RNA) where: Base-Base interactions energy: -195.234 where: short stacking energy: -90.435 Base-Backbone interact. energy: 1.156 local terms energy: -118.087986 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -18.641 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -638.100978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.100978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.200701 (E_RNA) where: Base-Base interactions energy: -445.168 where: short stacking energy: -200.742 Base-Backbone interact. energy: -0.379 local terms energy: -192.653033 where: bonds (distance) C4'-P energy: -34.612 bonds (distance) P-C4' energy: -34.104 flat angles C4'-P-C4' energy: -39.334 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -57.326 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: 324 Temperature: 0.950000 Total energy: -624.766831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.766831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.812914 (E_RNA) where: Base-Base interactions energy: -439.610 where: short stacking energy: -196.461 Base-Backbone interact. energy: -0.050 local terms energy: -185.153231 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -29.397 tors. eta vs tors. theta energy: -58.266 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: 324 Temperature: 1.000000 Total energy: -608.437506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.437506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.449708 (E_RNA) where: Base-Base interactions energy: -435.250 where: short stacking energy: -198.521 Base-Backbone interact. energy: -0.006 local terms energy: -173.193975 where: bonds (distance) C4'-P energy: -30.327 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -38.672 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -601.709201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.709201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.841143 (E_RNA) where: Base-Base interactions energy: -423.927 where: short stacking energy: -186.402 Base-Backbone interact. energy: -1.336 local terms energy: -176.577736 where: bonds (distance) C4'-P energy: -32.281 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -53.150 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: 324 Temperature: 1.100000 Total energy: -585.943104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.943104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.943104 (E_RNA) where: Base-Base interactions energy: -411.690 where: short stacking energy: -185.982 Base-Backbone interact. energy: -0.974 local terms energy: -173.278829 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -51.333 Dist. restrs. and SS energy: -0.000 (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: 324 Temperature: 1.150000 Total energy: -583.636305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.636305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.809916 (E_RNA) where: Base-Base interactions energy: -421.815 where: short stacking energy: -189.915 Base-Backbone interact. energy: -0.223 local terms energy: -161.771529 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -50.904 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: 9 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -559.334748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.334748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.495473 (E_RNA) where: Base-Base interactions energy: -398.772 where: short stacking energy: -181.762 Base-Backbone interact. energy: -0.457 local terms energy: -160.266219 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -37.600 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -52.799 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -440.966291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.966291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.168166 (E_RNA) where: Base-Base interactions energy: -304.979 where: short stacking energy: -136.867 Base-Backbone interact. energy: -1.106 local terms energy: -135.082975 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -36.098 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: 324 Temperature: 1.300000 Total energy: -424.663917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.663917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.968166 (E_RNA) where: Base-Base interactions energy: -286.423 where: short stacking energy: -130.904 Base-Backbone interact. energy: -0.461 local terms energy: -138.084518 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -33.586 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -305.954908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.954908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.192977 (E_RNA) where: Base-Base interactions energy: -188.328 where: short stacking energy: -98.901 Base-Backbone interact. energy: -0.116 local terms energy: -117.748854 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -34.512 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -11.921 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: 1, replica: 1 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -640.005349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.005349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.029024 (E_RNA) where: Base-Base interactions energy: -451.758 where: short stacking energy: -200.788 Base-Backbone interact. energy: -0.016 local terms energy: -188.255084 where: bonds (distance) C4'-P energy: -32.799 bonds (distance) P-C4' energy: -33.149 flat angles C4'-P-C4' energy: -36.836 flat angles P-C4'-P energy: -30.487 tors. eta vs tors. theta energy: -54.984 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -624.166262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.166262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.514916 (E_RNA) where: Base-Base interactions energy: -430.371 where: short stacking energy: -194.848 Base-Backbone interact. energy: -0.872 local terms energy: -193.272246 where: bonds (distance) C4'-P energy: -37.389 bonds (distance) P-C4' energy: -34.961 flat angles C4'-P-C4' energy: -39.335 flat angles P-C4'-P energy: -28.444 tors. eta vs tors. theta energy: -53.143 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -617.489216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.489216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.860193 (E_RNA) where: Base-Base interactions energy: -437.658 where: short stacking energy: -196.984 Base-Backbone interact. energy: -0.004 local terms energy: -180.197359 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -33.668 flat angles C4'-P-C4' energy: -38.666 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -55.924 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -604.915727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.915727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.977410 (E_RNA) where: Base-Base interactions energy: -423.349 where: short stacking energy: -193.258 Base-Backbone interact. energy: 0.630 local terms energy: -182.258647 where: bonds (distance) C4'-P energy: -31.928 bonds (distance) P-C4' energy: -33.213 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -57.180 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -592.653870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.653870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.653870 (E_RNA) where: Base-Base interactions energy: -418.105 where: short stacking energy: -180.402 Base-Backbone interact. energy: -2.052 local terms energy: -172.497334 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -38.010 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -588.150605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.150605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.277433 (E_RNA) where: Base-Base interactions energy: -425.488 where: short stacking energy: -187.571 Base-Backbone interact. energy: -0.086 local terms energy: -162.703106 where: bonds (distance) C4'-P energy: -30.543 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -561.801177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.801177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.822875 (E_RNA) where: Base-Base interactions energy: -391.522 where: short stacking energy: -180.397 Base-Backbone interact. energy: -0.040 local terms energy: -170.260991 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -34.440 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -52.647 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -426.939235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.939235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.300393 (E_RNA) where: Base-Base interactions energy: -300.907 where: short stacking energy: -148.605 Base-Backbone interact. energy: 2.386 local terms energy: -128.779436 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -35.684 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -427.132279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.132279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.882605 (E_RNA) where: Base-Base interactions energy: -293.841 where: short stacking energy: -125.779 Base-Backbone interact. energy: 1.773 local terms energy: -135.814596 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -34.701 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: 10, replica: 2 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -298.454226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.454226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.693103 (E_RNA) where: Base-Base interactions energy: -198.050 where: short stacking energy: -98.110 Base-Backbone interact. energy: 0.874 local terms energy: -101.516948 where: bonds (distance) C4'-P energy: -12.575 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -12.876 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -633.194029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.194029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.276301 (E_RNA) where: Base-Base interactions energy: -443.073 where: short stacking energy: -202.633 Base-Backbone interact. energy: -0.299 local terms energy: -189.904129 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -41.707 flat angles P-C4'-P energy: -29.624 tors. eta vs tors. theta energy: -55.198 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: 1 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -627.572651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.572651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.733625 (E_RNA) where: Base-Base interactions energy: -436.868 where: short stacking energy: -190.430 Base-Backbone interact. energy: -0.322 local terms energy: -190.543866 where: bonds (distance) C4'-P energy: -29.809 bonds (distance) P-C4' energy: -36.139 flat angles C4'-P-C4' energy: -37.084 flat angles P-C4'-P energy: -31.446 tors. eta vs tors. theta energy: -56.066 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -615.784434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.784434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.821997 (E_RNA) where: Base-Base interactions energy: -432.894 where: short stacking energy: -189.965 Base-Backbone interact. energy: -1.283 local terms energy: -181.645233 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -36.930 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -57.400 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: 8 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -600.160966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.160966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.520478 (E_RNA) where: Base-Base interactions energy: -422.883 where: short stacking energy: -184.502 Base-Backbone interact. energy: -0.578 local terms energy: -177.059211 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -34.508 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -54.660 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: 5, replica: 9 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -602.785520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.785520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.171241 (E_RNA) where: Base-Base interactions energy: -431.048 where: short stacking energy: -196.573 Base-Backbone interact. energy: -1.186 local terms energy: -170.936816 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -35.466 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -56.975 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -584.659464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.659464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.732160 (E_RNA) where: Base-Base interactions energy: -415.175 where: short stacking energy: -182.000 Base-Backbone interact. energy: -0.043 local terms energy: -169.513950 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -38.133 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -53.423 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -567.836056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.836056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.202732 (E_RNA) where: Base-Base interactions energy: -407.529 where: short stacking energy: -182.897 Base-Backbone interact. energy: 0.663 local terms energy: -161.336863 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -35.445 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -425.907018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.907018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.907018 (E_RNA) where: Base-Base interactions energy: -309.596 where: short stacking energy: -132.670 Base-Backbone interact. energy: -0.951 local terms energy: -115.359638 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: -21.106 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: 9, replica: 3 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -432.671468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.671468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.107600 (E_RNA) where: Base-Base interactions energy: -302.062 where: short stacking energy: -122.840 Base-Backbone interact. energy: -0.210 local terms energy: -130.835573 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -29.258 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: 2 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -327.165218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.165218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.322921 (E_RNA) where: Base-Base interactions energy: -203.322 where: short stacking energy: -93.493 Base-Backbone interact. energy: -1.648 local terms energy: -122.352426 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -20.190 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: 7 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -630.732394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.732394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.775900 (E_RNA) where: Base-Base interactions energy: -438.545 where: short stacking energy: -197.411 Base-Backbone interact. energy: -0.227 local terms energy: -192.004000 where: bonds (distance) C4'-P energy: -38.669 bonds (distance) P-C4' energy: -35.405 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -54.401 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: 4 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -621.773727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.773727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.915140 (E_RNA) where: Base-Base interactions energy: -433.794 where: short stacking energy: -199.135 Base-Backbone interact. energy: -0.457 local terms energy: -187.664165 where: bonds (distance) C4'-P energy: -34.257 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -39.842 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -56.088 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -618.021186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.021186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.080526 (E_RNA) where: Base-Base interactions energy: -432.337 where: short stacking energy: -189.167 Base-Backbone interact. energy: -1.467 local terms energy: -184.276461 where: bonds (distance) C4'-P energy: -37.085 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -38.776 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -52.610 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: 9 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -604.584587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.584587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.756441 (E_RNA) where: Base-Base interactions energy: -425.103 where: short stacking energy: -189.709 Base-Backbone interact. energy: -0.221 local terms energy: -179.432289 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -34.382 flat angles C4'-P-C4' energy: -40.172 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -53.810 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: 8 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -588.654053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.654053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.962575 (E_RNA) where: Base-Base interactions energy: -402.875 where: short stacking energy: -176.473 Base-Backbone interact. energy: -0.366 local terms energy: -185.721909 where: bonds (distance) C4'-P energy: -32.993 bonds (distance) P-C4' energy: -36.254 flat angles C4'-P-C4' energy: -40.149 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -52.168 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: 6 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -558.956924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.956924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.983642 (E_RNA) where: Base-Base interactions energy: -398.774 where: short stacking energy: -172.718 Base-Backbone interact. energy: -0.453 local terms energy: -159.756809 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -37.024 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -49.122 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: 327 Temperature: 1.200000 Total energy: -562.155197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.155197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.518057 (E_RNA) where: Base-Base interactions energy: -396.214 where: short stacking energy: -169.349 Base-Backbone interact. energy: -0.060 local terms energy: -166.244316 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -53.045 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -410.849108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.849108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.976737 (E_RNA) where: Base-Base interactions energy: -274.812 where: short stacking energy: -124.915 Base-Backbone interact. energy: -1.482 local terms energy: -134.682469 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -32.710 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -27.517 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: 3 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -344.273651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.273651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.321612 (E_RNA) where: Base-Base interactions energy: -224.639 where: short stacking energy: -96.751 Base-Backbone interact. energy: 3.227 local terms energy: -122.908891 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -18.073 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: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -298.699096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.699096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.762798 (E_RNA) where: Base-Base interactions energy: -181.096 where: short stacking energy: -86.387 Base-Backbone interact. energy: -0.796 local terms energy: -116.870928 where: bonds (distance) C4'-P energy: -34.341 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -6.795 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: 328 Temperature: 0.900000 Total energy: -638.167539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.167539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.290510 (E_RNA) where: Base-Base interactions energy: -448.169 where: short stacking energy: -199.579 Base-Backbone interact. energy: -1.225 local terms energy: -188.896821 where: bonds (distance) C4'-P energy: -31.222 bonds (distance) P-C4' energy: -34.823 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -30.530 tors. eta vs tors. theta energy: -57.475 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: 328 Temperature: 0.950000 Total energy: -610.722025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.722025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.722025 (E_RNA) where: Base-Base interactions energy: -447.793 where: short stacking energy: -197.380 Base-Backbone interact. energy: -0.023 local terms energy: -162.905328 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -35.249 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -46.234 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: 3, replica: 9 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -617.052890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.052890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.137079 (E_RNA) where: Base-Base interactions energy: -429.852 where: short stacking energy: -188.397 Base-Backbone interact. energy: -0.570 local terms energy: -186.714834 where: bonds (distance) C4'-P energy: -30.812 bonds (distance) P-C4' energy: -35.008 flat angles C4'-P-C4' energy: -40.001 flat angles P-C4'-P energy: -29.347 tors. eta vs tors. theta energy: -51.546 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -610.818023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.818023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.844287 (E_RNA) where: Base-Base interactions energy: -434.757 where: short stacking energy: -189.713 Base-Backbone interact. energy: -0.049 local terms energy: -176.038331 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -32.608 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -53.380 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: 328 Temperature: 1.100000 Total energy: -595.985204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.985204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.213504 (E_RNA) where: Base-Base interactions energy: -425.211 where: short stacking energy: -185.287 Base-Backbone interact. energy: -0.292 local terms energy: -170.710863 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -39.275 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -53.383 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: 6 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -566.934894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.934894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.981320 (E_RNA) where: Base-Base interactions energy: -402.462 where: short stacking energy: -186.868 Base-Backbone interact. energy: -0.293 local terms energy: -164.225884 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -33.593 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -52.216 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -561.060233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.060233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.257648 (E_RNA) where: Base-Base interactions energy: -386.050 where: short stacking energy: -166.948 Base-Backbone interact. energy: -1.443 local terms energy: -173.764668 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -36.815 flat angles C4'-P-C4' energy: -37.188 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -50.308 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: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -375.716021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.716021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.105796 (E_RNA) where: Base-Base interactions energy: -241.531 where: short stacking energy: -112.352 Base-Backbone interact. energy: 0.484 local terms energy: -135.058386 where: bonds (distance) C4'-P energy: -34.177 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -28.233 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: 3 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -343.421559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.421559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.732249 (E_RNA) where: Base-Base interactions energy: -212.174 where: short stacking energy: -99.799 Base-Backbone interact. energy: -0.422 local terms energy: -131.137203 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -26.243 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: 2 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -298.791828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.791828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.891618 (E_RNA) where: Base-Base interactions energy: -195.456 where: short stacking energy: -96.197 Base-Backbone interact. energy: 0.213 local terms energy: -103.647872 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -17.109 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: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -631.677321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.677321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.781781 (E_RNA) where: Base-Base interactions energy: -441.469 where: short stacking energy: -189.544 Base-Backbone interact. energy: -0.652 local terms energy: -189.660458 where: bonds (distance) C4'-P energy: -34.421 bonds (distance) P-C4' energy: -37.663 flat angles C4'-P-C4' energy: -38.810 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -53.441 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -613.687744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.687744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.750526 (E_RNA) where: Base-Base interactions energy: -427.423 where: short stacking energy: -189.364 Base-Backbone interact. energy: -0.601 local terms energy: -185.726427 where: bonds (distance) C4'-P energy: -31.431 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -41.616 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -54.215 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: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -625.324807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.324807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.464370 (E_RNA) where: Base-Base interactions energy: -450.691 where: short stacking energy: -195.196 Base-Backbone interact. energy: -0.022 local terms energy: -174.751021 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -39.631 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: -51.001 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: 329 Temperature: 1.050000 Total energy: -601.477778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.477778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.593532 (E_RNA) where: Base-Base interactions energy: -424.093 where: short stacking energy: -187.071 Base-Backbone interact. energy: -0.701 local terms energy: -176.799324 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -36.938 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -52.394 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: 1 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -603.860137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.860137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.956768 (E_RNA) where: Base-Base interactions energy: -422.804 where: short stacking energy: -185.323 Base-Backbone interact. energy: -0.004 local terms energy: -181.148998 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -34.673 tors. eta vs tors. theta energy: -54.061 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: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -588.035521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.035521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.180080 (E_RNA) where: Base-Base interactions energy: -417.321 where: short stacking energy: -176.316 Base-Backbone interact. energy: -0.757 local terms energy: -170.102155 where: bonds (distance) C4'-P energy: -31.333 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -52.910 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: 6 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -556.623940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.623940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.270592 (E_RNA) where: Base-Base interactions energy: -386.507 where: short stacking energy: -170.827 Base-Backbone interact. energy: -0.736 local terms energy: -170.028202 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -33.037 flat angles C4'-P-C4' energy: -36.004 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -414.959105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.959105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.158771 (E_RNA) where: Base-Base interactions energy: -278.570 where: short stacking energy: -138.698 Base-Backbone interact. energy: -0.156 local terms energy: -136.432781 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -36.672 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: 3 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -381.068960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.068960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.092651 (E_RNA) where: Base-Base interactions energy: -252.760 where: short stacking energy: -114.352 Base-Backbone interact. energy: 0.248 local terms energy: -128.580838 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -25.274 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: 2 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -339.618340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.618340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.724749 (E_RNA) where: Base-Base interactions energy: -195.914 where: short stacking energy: -103.412 Base-Backbone interact. energy: 0.637 local terms energy: -144.447191 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -34.153 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -28.265 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: 330 Temperature: 0.900000 Total energy: -628.282113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.282113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.297031 (E_RNA) where: Base-Base interactions energy: -438.266 where: short stacking energy: -190.956 Base-Backbone interact. energy: -0.347 local terms energy: -189.683381 where: bonds (distance) C4'-P energy: -34.271 bonds (distance) P-C4' energy: -33.864 flat angles C4'-P-C4' energy: -37.303 flat angles P-C4'-P energy: -29.175 tors. eta vs tors. theta energy: -55.070 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: 330 Temperature: 0.950000 Total energy: -619.861334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.861334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.882819 (E_RNA) where: Base-Base interactions energy: -436.459 where: short stacking energy: -195.177 Base-Backbone interact. energy: -0.219 local terms energy: -183.205510 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -32.657 flat angles C4'-P-C4' energy: -41.247 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -56.421 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -602.427254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.427254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.542212 (E_RNA) where: Base-Base interactions energy: -423.173 where: short stacking energy: -189.124 Base-Backbone interact. energy: -0.641 local terms energy: -178.727589 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -33.643 flat angles C4'-P-C4' energy: -38.411 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -54.386 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -617.029819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.029819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.541360 (E_RNA) where: Base-Base interactions energy: -428.803 where: short stacking energy: -203.642 Base-Backbone interact. energy: -0.051 local terms energy: -188.687491 where: bonds (distance) C4'-P energy: -32.866 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -39.187 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -55.536 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: 5, replica: 1 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -575.404889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.404889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.810757 (E_RNA) where: Base-Base interactions energy: -391.391 where: short stacking energy: -174.233 Base-Backbone interact. energy: -0.559 local terms energy: -183.861205 where: bonds (distance) C4'-P energy: -35.779 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -38.748 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -49.952 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: 6, replica: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -589.361714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.361714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.592724 (E_RNA) where: Base-Base interactions energy: -427.989 where: short stacking energy: -183.289 Base-Backbone interact. energy: -0.794 local terms energy: -160.809833 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -40.209 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -52.130 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: 6 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -544.808127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.808127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.408758 (E_RNA) where: Base-Base interactions energy: -383.513 where: short stacking energy: -170.214 Base-Backbone interact. energy: -0.245 local terms energy: -161.650939 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -38.333 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -44.272 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -393.633435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.633435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.648164 (E_RNA) where: Base-Base interactions energy: -275.483 where: short stacking energy: -120.904 Base-Backbone interact. energy: -1.580 local terms energy: -116.584457 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -19.716 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -25.795 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: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -350.255419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.255419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.641803 (E_RNA) where: Base-Base interactions energy: -232.811 where: short stacking energy: -112.910 Base-Backbone interact. energy: -0.473 local terms energy: -117.357363 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -23.733 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: 10, replica: 2 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -314.991108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.991108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.220334 (E_RNA) where: Base-Base interactions energy: -193.370 where: short stacking energy: -102.483 Base-Backbone interact. energy: -1.237 local terms energy: -120.613489 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -11.658 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -648.098705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.098705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.219905 (E_RNA) where: Base-Base interactions energy: -452.526 where: short stacking energy: -191.651 Base-Backbone interact. energy: -0.737 local terms energy: -194.956492 where: bonds (distance) C4'-P energy: -36.099 bonds (distance) P-C4' energy: -36.955 flat angles C4'-P-C4' energy: -37.660 flat angles P-C4'-P energy: -28.367 tors. eta vs tors. theta energy: -55.876 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: 8 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -615.857590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.857590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.005933 (E_RNA) where: Base-Base interactions energy: -434.363 where: short stacking energy: -191.378 Base-Backbone interact. energy: -0.013 local terms energy: -181.629746 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -34.284 flat angles C4'-P-C4' energy: -38.374 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -53.284 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -602.066043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.066043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.162275 (E_RNA) where: Base-Base interactions energy: -413.195 where: short stacking energy: -187.923 Base-Backbone interact. energy: -0.391 local terms energy: -188.575869 where: bonds (distance) C4'-P energy: -36.463 bonds (distance) P-C4' energy: -34.365 flat angles C4'-P-C4' energy: -36.464 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -52.993 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -607.462141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.462141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.622232 (E_RNA) where: Base-Base interactions energy: -416.835 where: short stacking energy: -193.498 Base-Backbone interact. energy: 0.039 local terms energy: -190.826316 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -38.451 flat angles C4'-P-C4' energy: -40.245 flat angles P-C4'-P energy: -30.356 tors. eta vs tors. theta energy: -56.435 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -591.668765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.668765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.716478 (E_RNA) where: Base-Base interactions energy: -417.128 where: short stacking energy: -189.038 Base-Backbone interact. energy: -0.815 local terms energy: -173.773886 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -35.228 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -50.733 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: 331 Temperature: 1.150000 Total energy: -581.186300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.186300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.186300 (E_RNA) where: Base-Base interactions energy: -415.873 where: short stacking energy: -187.027 Base-Backbone interact. energy: -0.093 local terms energy: -165.220543 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -41.189 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -53.504 Dist. restrs. and SS energy: -0.000 (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: 6 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -550.747813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.747813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.953424 (E_RNA) where: Base-Base interactions energy: -389.516 where: short stacking energy: -174.073 Base-Backbone interact. energy: -0.929 local terms energy: -160.508828 where: bonds (distance) C4'-P energy: -32.323 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -49.152 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: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -434.073182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.073182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.313406 (E_RNA) where: Base-Base interactions energy: -297.290 where: short stacking energy: -127.567 Base-Backbone interact. energy: 1.498 local terms energy: -138.521879 where: bonds (distance) C4'-P energy: -36.408 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -37.220 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: 3 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -339.029793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.029793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.448394 (E_RNA) where: Base-Base interactions energy: -211.285 where: short stacking energy: -101.997 Base-Backbone interact. energy: -0.901 local terms energy: -127.262898 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -37.309 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -22.636 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: 10, replica: 2 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -336.030017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.030017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.402963 (E_RNA) where: Base-Base interactions energy: -206.553 where: short stacking energy: -119.310 Base-Backbone interact. energy: -0.174 local terms energy: -129.675763 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -37.284 flat angles C4'-P-C4' energy: -20.147 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -28.332 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: 1, replica: 8 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -625.797805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.797805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.029556 (E_RNA) where: Base-Base interactions energy: -433.578 where: short stacking energy: -196.883 Base-Backbone interact. energy: -0.633 local terms energy: -191.818733 where: bonds (distance) C4'-P energy: -32.759 bonds (distance) P-C4' energy: -34.256 flat angles C4'-P-C4' energy: -39.079 flat angles P-C4'-P energy: -30.597 tors. eta vs tors. theta energy: -55.128 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: 4 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -628.871923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.871923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.912834 (E_RNA) where: Base-Base interactions energy: -445.562 where: short stacking energy: -197.745 Base-Backbone interact. energy: -0.341 local terms energy: -183.010041 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -39.235 flat angles P-C4'-P energy: -32.260 tors. eta vs tors. theta energy: -56.406 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -608.898150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.898150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.961744 (E_RNA) where: Base-Base interactions energy: -424.696 where: short stacking energy: -185.239 Base-Backbone interact. energy: -0.177 local terms energy: -184.088698 where: bonds (distance) C4'-P energy: -32.298 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -40.042 flat angles P-C4'-P energy: -30.126 tors. eta vs tors. theta energy: -51.752 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -602.782295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.782295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.055625 (E_RNA) where: Base-Base interactions energy: -415.542 where: short stacking energy: -184.771 Base-Backbone interact. energy: -0.039 local terms energy: -187.474636 where: bonds (distance) C4'-P energy: -34.492 bonds (distance) P-C4' energy: -36.264 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -55.788 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -597.943529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.943529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.993295 (E_RNA) where: Base-Base interactions energy: -417.116 where: short stacking energy: -182.601 Base-Backbone interact. energy: -0.346 local terms energy: -180.531774 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -35.051 flat angles C4'-P-C4' energy: -36.578 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -56.015 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: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -572.634408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.634408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.946062 (E_RNA) where: Base-Base interactions energy: -393.544 where: short stacking energy: -165.401 Base-Backbone interact. energy: -0.010 local terms energy: -179.391993 where: bonds (distance) C4'-P energy: -31.498 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -35.894 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -53.676 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: 5 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -446.646592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.646592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.997546 (E_RNA) where: Base-Base interactions energy: -301.560 where: short stacking energy: -145.872 Base-Backbone interact. energy: -0.695 local terms energy: -144.742794 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -36.423 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -512.249134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.249134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.311387 (E_RNA) where: Base-Base interactions energy: -375.282 where: short stacking energy: -163.011 Base-Backbone interact. energy: -1.557 local terms energy: -135.471832 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -38.023 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: 2 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -320.193462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.193462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.419964 (E_RNA) where: Base-Base interactions energy: -193.618 where: short stacking energy: -88.366 Base-Backbone interact. energy: -1.595 local terms energy: -125.206622 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -38.026 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -11.560 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -304.341346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.341346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.418124 (E_RNA) where: Base-Base interactions energy: -192.441 where: short stacking energy: -98.892 Base-Backbone interact. energy: -0.032 local terms energy: -111.944740 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -18.610 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: 8 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -629.896563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.896563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.167445 (E_RNA) where: Base-Base interactions energy: -432.997 where: short stacking energy: -190.468 Base-Backbone interact. energy: -0.200 local terms energy: -196.971040 where: bonds (distance) C4'-P energy: -33.960 bonds (distance) P-C4' energy: -38.420 flat angles C4'-P-C4' energy: -39.197 flat angles P-C4'-P energy: -29.279 tors. eta vs tors. theta energy: -56.115 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -625.876664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.876664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.970046 (E_RNA) where: Base-Base interactions energy: -437.136 where: short stacking energy: -194.072 Base-Backbone interact. energy: -0.686 local terms energy: -188.148135 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -39.346 flat angles P-C4'-P energy: -31.976 tors. eta vs tors. theta energy: -53.043 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -600.323890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.323890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.519246 (E_RNA) where: Base-Base interactions energy: -424.119 where: short stacking energy: -197.768 Base-Backbone interact. energy: -0.002 local terms energy: -176.397525 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -55.476 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -595.434195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.434195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.487458 (E_RNA) where: Base-Base interactions energy: -416.405 where: short stacking energy: -189.759 Base-Backbone interact. energy: -0.780 local terms energy: -178.302132 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -33.283 flat angles C4'-P-C4' energy: -36.132 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -54.263 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -581.790730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.790730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.944251 (E_RNA) where: Base-Base interactions energy: -416.103 where: short stacking energy: -189.679 Base-Backbone interact. energy: -1.774 local terms energy: -164.067146 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -31.454 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -53.237 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -582.244720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.244720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.427993 (E_RNA) where: Base-Base interactions energy: -418.912 where: short stacking energy: -186.594 Base-Backbone interact. energy: -0.031 local terms energy: -163.484211 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -52.462 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: 333 Temperature: 1.200000 Total energy: -458.484339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.484339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.888893 (E_RNA) where: Base-Base interactions energy: -308.660 where: short stacking energy: -154.246 Base-Backbone interact. energy: 0.915 local terms energy: -151.144213 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -33.690 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -42.108 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: 6 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -511.799828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.799828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.185541 (E_RNA) where: Base-Base interactions energy: -349.845 where: short stacking energy: -147.839 Base-Backbone interact. energy: -0.538 local terms energy: -161.803077 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -44.766 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -328.666103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.666103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.772224 (E_RNA) where: Base-Base interactions energy: -211.494 where: short stacking energy: -104.101 Base-Backbone interact. energy: 2.254 local terms energy: -119.532895 where: bonds (distance) C4'-P energy: -30.107 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -17.450 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -298.461071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.461071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.702674 (E_RNA) where: Base-Base interactions energy: -180.384 where: short stacking energy: -102.175 Base-Backbone interact. energy: 0.488 local terms energy: -118.806596 where: bonds (distance) C4'-P energy: -31.681 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -21.220 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: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -632.005786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.005786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.083696 (E_RNA) where: Base-Base interactions energy: -440.209 where: short stacking energy: -189.328 Base-Backbone interact. energy: -0.920 local terms energy: -190.954862 where: bonds (distance) C4'-P energy: -32.688 bonds (distance) P-C4' energy: -35.112 flat angles C4'-P-C4' energy: -36.972 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -56.377 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -619.264413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.264413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.294631 (E_RNA) where: Base-Base interactions energy: -431.857 where: short stacking energy: -192.922 Base-Backbone interact. energy: -0.491 local terms energy: -186.946534 where: bonds (distance) C4'-P energy: -31.763 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -40.426 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -54.924 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: 10 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -614.005105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.005105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.005105 (E_RNA) where: Base-Base interactions energy: -428.646 where: short stacking energy: -196.129 Base-Backbone interact. energy: -0.882 local terms energy: -184.477932 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -34.654 flat angles C4'-P-C4' energy: -35.894 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -59.078 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -603.158674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.158674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.221606 (E_RNA) where: Base-Base interactions energy: -420.807 where: short stacking energy: -185.846 Base-Backbone interact. energy: -1.216 local terms energy: -181.199332 where: bonds (distance) C4'-P energy: -30.274 bonds (distance) P-C4' energy: -36.011 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -54.808 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: 1 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -593.854829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.854829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.854829 (E_RNA) where: Base-Base interactions energy: -415.202 where: short stacking energy: -179.280 Base-Backbone interact. energy: -1.007 local terms energy: -177.646006 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -32.078 flat angles C4'-P-C4' energy: -41.981 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 0.000 (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: 334 Temperature: 1.150000 Total energy: -581.208654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.208654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.213766 (E_RNA) where: Base-Base interactions energy: -412.433 where: short stacking energy: -182.393 Base-Backbone interact. energy: -0.418 local terms energy: -168.362740 where: bonds (distance) C4'-P energy: -35.413 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -38.222 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -49.070 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: 6 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -531.015914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.015914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.132580 (E_RNA) where: Base-Base interactions energy: -366.619 where: short stacking energy: -161.570 Base-Backbone interact. energy: -1.009 local terms energy: -163.504179 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -34.363 flat angles C4'-P-C4' energy: -35.540 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -46.081 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: 334 Temperature: 1.250000 Total energy: -479.451106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.451106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.628055 (E_RNA) where: Base-Base interactions energy: -329.583 where: short stacking energy: -143.708 Base-Backbone interact. energy: -0.887 local terms energy: -149.157853 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -35.597 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -43.086 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: 3 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -318.976484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.976484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.262342 (E_RNA) where: Base-Base interactions energy: -184.153 where: short stacking energy: -100.427 Base-Backbone interact. energy: -0.257 local terms energy: -134.852332 where: bonds (distance) C4'-P energy: -32.418 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -21.910 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: 2 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -309.729966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.729966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.000743 (E_RNA) where: Base-Base interactions energy: -190.763 where: short stacking energy: -91.918 Base-Backbone interact. energy: -0.809 local terms energy: -118.428130 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -16.356 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: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -631.698381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.698381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.869318 (E_RNA) where: Base-Base interactions energy: -439.055 where: short stacking energy: -190.086 Base-Backbone interact. energy: -0.005 local terms energy: -192.810208 where: bonds (distance) C4'-P energy: -34.551 bonds (distance) P-C4' energy: -35.258 flat angles C4'-P-C4' energy: -37.487 flat angles P-C4'-P energy: -30.112 tors. eta vs tors. theta energy: -55.402 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: 10 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -621.962365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.962365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.005547 (E_RNA) where: Base-Base interactions energy: -436.600 where: short stacking energy: -194.657 Base-Backbone interact. energy: -0.485 local terms energy: -184.920691 where: bonds (distance) C4'-P energy: -33.216 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -37.821 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -54.739 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: 335 Temperature: 1.000000 Total energy: -609.329861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.329861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.417194 (E_RNA) where: Base-Base interactions energy: -420.350 where: short stacking energy: -188.927 Base-Backbone interact. energy: -0.706 local terms energy: -188.360981 where: bonds (distance) C4'-P energy: -36.020 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -41.365 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -53.702 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: 335 Temperature: 1.050000 Total energy: -595.121616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.121616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.199437 (E_RNA) where: Base-Base interactions energy: -418.681 where: short stacking energy: -180.898 Base-Backbone interact. energy: -0.595 local terms energy: -175.923034 where: bonds (distance) C4'-P energy: -35.089 bonds (distance) P-C4' energy: -33.686 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -48.393 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: 9 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -594.189336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.189336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.460964 (E_RNA) where: Base-Base interactions energy: -411.365 where: short stacking energy: -180.625 Base-Backbone interact. energy: -0.789 local terms energy: -182.307576 where: bonds (distance) C4'-P energy: -33.842 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -38.363 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -52.108 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: 7 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -578.876822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.876822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.087963 (E_RNA) where: Base-Base interactions energy: -413.826 where: short stacking energy: -187.592 Base-Backbone interact. energy: -0.104 local terms energy: -165.157386 where: bonds (distance) C4'-P energy: -32.230 bonds (distance) P-C4' energy: -32.487 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -49.207 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: 6 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -515.000954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.000954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.229073 (E_RNA) where: Base-Base interactions energy: -357.503 where: short stacking energy: -158.510 Base-Backbone interact. energy: -1.046 local terms energy: -156.679822 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -33.925 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -45.452 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: 5 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -447.627650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.627650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.032622 (E_RNA) where: Base-Base interactions energy: -319.791 where: short stacking energy: -149.093 Base-Backbone interact. energy: -0.505 local terms energy: -127.736920 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -15.341 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -42.354 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: 3 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -323.647364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.647364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.704461 (E_RNA) where: Base-Base interactions energy: -198.092 where: short stacking energy: -98.365 Base-Backbone interact. energy: 0.262 local terms energy: -125.874673 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -21.965 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: 2 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -314.882446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.882446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.926759 (E_RNA) where: Base-Base interactions energy: -205.475 where: short stacking energy: -97.264 Base-Backbone interact. energy: -1.701 local terms energy: -107.750633 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -13.239 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: 336 Temperature: 0.900000 Total energy: -633.825366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.825366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.857029 (E_RNA) where: Base-Base interactions energy: -434.721 where: short stacking energy: -192.419 Base-Backbone interact. energy: -0.329 local terms energy: -198.806839 where: bonds (distance) C4'-P energy: -37.575 bonds (distance) P-C4' energy: -34.227 flat angles C4'-P-C4' energy: -39.354 flat angles P-C4'-P energy: -33.935 tors. eta vs tors. theta energy: -53.715 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -624.550073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.550073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.950985 (E_RNA) where: Base-Base interactions energy: -435.865 where: short stacking energy: -191.959 Base-Backbone interact. energy: -0.050 local terms energy: -189.036011 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -38.085 flat angles C4'-P-C4' energy: -38.636 flat angles P-C4'-P energy: -30.044 tors. eta vs tors. theta energy: -54.955 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -606.193130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.193130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.332059 (E_RNA) where: Base-Base interactions energy: -427.288 where: short stacking energy: -190.976 Base-Backbone interact. energy: -0.600 local terms energy: -178.443570 where: bonds (distance) C4'-P energy: -32.952 bonds (distance) P-C4' energy: -32.278 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -55.147 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: 336 Temperature: 1.050000 Total energy: -602.132170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.132170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.178720 (E_RNA) where: Base-Base interactions energy: -420.453 where: short stacking energy: -188.744 Base-Backbone interact. energy: -0.306 local terms energy: -181.420086 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -35.915 flat angles C4'-P-C4' energy: -38.308 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -57.792 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: 5, replica: 9 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -586.260793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.260793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.459648 (E_RNA) where: Base-Base interactions energy: -409.812 where: short stacking energy: -181.578 Base-Backbone interact. energy: 1.878 local terms energy: -178.525244 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -36.049 flat angles C4'-P-C4' energy: -36.024 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -52.728 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -586.266064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.266064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.332008 (E_RNA) where: Base-Base interactions energy: -409.893 where: short stacking energy: -174.426 Base-Backbone interact. energy: -0.726 local terms energy: -175.713203 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -38.482 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -53.275 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: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -476.120025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.120025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.260639 (E_RNA) where: Base-Base interactions energy: -326.154 where: short stacking energy: -162.106 Base-Backbone interact. energy: -0.157 local terms energy: -149.949276 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -36.892 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -530.152831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.152831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.601504 (E_RNA) where: Base-Base interactions energy: -374.677 where: short stacking energy: -171.354 Base-Backbone interact. energy: 1.362 local terms energy: -157.286391 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -38.152 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -43.737 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: 3 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -325.621688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.621688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.815029 (E_RNA) where: Base-Base interactions energy: -192.628 where: short stacking energy: -94.706 Base-Backbone interact. energy: -1.325 local terms energy: -131.861806 where: bonds (distance) C4'-P energy: -30.621 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -19.321 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: 2 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -358.572963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.572963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.571008 (E_RNA) where: Base-Base interactions energy: -216.477 where: short stacking energy: -110.914 Base-Backbone interact. energy: -0.370 local terms energy: -142.724034 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -28.054 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -632.299612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.299612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.322921 (E_RNA) where: Base-Base interactions energy: -439.558 where: short stacking energy: -194.273 Base-Backbone interact. energy: -1.695 local terms energy: -191.069917 where: bonds (distance) C4'-P energy: -37.692 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -37.775 flat angles P-C4'-P energy: -28.330 tors. eta vs tors. theta energy: -54.998 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: 8 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -619.174604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.174604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.225341 (E_RNA) where: Base-Base interactions energy: -429.929 where: short stacking energy: -191.956 Base-Backbone interact. energy: -0.227 local terms energy: -189.068884 where: bonds (distance) C4'-P energy: -32.945 bonds (distance) P-C4' energy: -34.453 flat angles C4'-P-C4' energy: -38.039 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -55.054 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: 10 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -618.336245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.336245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.356989 (E_RNA) where: Base-Base interactions energy: -441.686 where: short stacking energy: -193.065 Base-Backbone interact. energy: -0.186 local terms energy: -176.484520 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -33.610 flat angles C4'-P-C4' energy: -39.633 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -52.777 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: 9 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -619.086692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.086692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.153833 (E_RNA) where: Base-Base interactions energy: -432.016 where: short stacking energy: -188.719 Base-Backbone interact. energy: -0.572 local terms energy: -186.565012 where: bonds (distance) C4'-P energy: -38.039 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -35.805 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -54.164 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: 337 Temperature: 1.100000 Total energy: -600.407258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.407258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.800247 (E_RNA) where: Base-Base interactions energy: -420.044 where: short stacking energy: -188.239 Base-Backbone interact. energy: -2.044 local terms energy: -178.712563 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -33.087 flat angles C4'-P-C4' energy: -35.967 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -52.401 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: 6, replica: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -572.016305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.016305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.086779 (E_RNA) where: Base-Base interactions energy: -392.538 where: short stacking energy: -183.311 Base-Backbone interact. energy: 1.850 local terms energy: -181.398892 where: bonds (distance) C4'-P energy: -36.764 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -55.607 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: 337 Temperature: 1.200000 Total energy: -472.375334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.375334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.658410 (E_RNA) where: Base-Base interactions energy: -322.297 where: short stacking energy: -157.176 Base-Backbone interact. energy: -0.415 local terms energy: -149.946651 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -42.780 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -502.333492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.333492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.296100 (E_RNA) where: Base-Base interactions energy: -345.295 where: short stacking energy: -150.639 Base-Backbone interact. energy: -0.524 local terms energy: -157.477563 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -43.491 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -324.195178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.195178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.471953 (E_RNA) where: Base-Base interactions energy: -200.397 where: short stacking energy: -94.804 Base-Backbone interact. energy: 0.076 local terms energy: -124.150894 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -33.054 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -20.964 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: 2 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -322.257924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.257924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.410807 (E_RNA) where: Base-Base interactions energy: -202.799 where: short stacking energy: -89.506 Base-Backbone interact. energy: 0.649 local terms energy: -120.260558 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -22.346 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: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -634.915116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.915116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.915116 (E_RNA) where: Base-Base interactions energy: -440.267 where: short stacking energy: -195.086 Base-Backbone interact. energy: -0.286 local terms energy: -194.361828 where: bonds (distance) C4'-P energy: -32.269 bonds (distance) P-C4' energy: -34.290 flat angles C4'-P-C4' energy: -39.549 flat angles P-C4'-P energy: -31.926 tors. eta vs tors. theta energy: -56.329 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -618.133779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.133779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.235451 (E_RNA) where: Base-Base interactions energy: -441.382 where: short stacking energy: -201.915 Base-Backbone interact. energy: -1.200 local terms energy: -175.652985 where: bonds (distance) C4'-P energy: -33.168 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -37.163 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -53.113 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -618.500277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.500277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.515228 (E_RNA) where: Base-Base interactions energy: -432.754 where: short stacking energy: -189.119 Base-Backbone interact. energy: -0.552 local terms energy: -185.208864 where: bonds (distance) C4'-P energy: -34.274 bonds (distance) P-C4' energy: -36.486 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -53.651 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: 338 Temperature: 1.050000 Total energy: -597.787858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.787858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.906707 (E_RNA) where: Base-Base interactions energy: -423.444 where: short stacking energy: -186.972 Base-Backbone interact. energy: -0.088 local terms energy: -174.374984 where: bonds (distance) C4'-P energy: -32.633 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -37.833 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -55.242 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -582.140915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.140915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.151907 (E_RNA) where: Base-Base interactions energy: -408.924 where: short stacking energy: -180.744 Base-Backbone interact. energy: -0.019 local terms energy: -173.208798 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -35.863 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -52.397 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: 338 Temperature: 1.150000 Total energy: -577.443855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.443855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.643676 (E_RNA) where: Base-Base interactions energy: -408.174 where: short stacking energy: -176.933 Base-Backbone interact. energy: -0.089 local terms energy: -169.381254 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -33.690 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -51.298 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -531.840189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.840189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.125343 (E_RNA) where: Base-Base interactions energy: -384.343 where: short stacking energy: -174.937 Base-Backbone interact. energy: -0.764 local terms energy: -147.018699 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -47.976 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: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -458.537625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.537625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.689185 (E_RNA) where: Base-Base interactions energy: -318.915 where: short stacking energy: -134.462 Base-Backbone interact. energy: -0.936 local terms energy: -138.837629 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -37.207 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -340.569326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.569326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.044529 (E_RNA) where: Base-Base interactions energy: -209.643 where: short stacking energy: -105.770 Base-Backbone interact. energy: -0.553 local terms energy: -130.849319 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -25.362 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: 10, replica: 2 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -304.869985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.869985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.307459 (E_RNA) where: Base-Base interactions energy: -192.542 where: short stacking energy: -96.185 Base-Backbone interact. energy: -0.654 local terms energy: -112.110901 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -12.306 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: 339 Temperature: 0.900000 Total energy: -641.843003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.843003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.843003 (E_RNA) where: Base-Base interactions energy: -447.943 where: short stacking energy: -199.139 Base-Backbone interact. energy: 3.004 local terms energy: -196.904529 where: bonds (distance) C4'-P energy: -37.920 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -38.839 flat angles P-C4'-P energy: -31.237 tors. eta vs tors. theta energy: -56.785 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -614.331109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.331109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.331109 (E_RNA) where: Base-Base interactions energy: -426.096 where: short stacking energy: -192.105 Base-Backbone interact. energy: 1.249 local terms energy: -189.483982 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -36.806 flat angles P-C4'-P energy: -30.085 tors. eta vs tors. theta energy: -58.447 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -616.308456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.308456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.420409 (E_RNA) where: Base-Base interactions energy: -439.179 where: short stacking energy: -188.644 Base-Backbone interact. energy: -0.182 local terms energy: -177.059096 where: bonds (distance) C4'-P energy: -35.380 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -35.524 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -56.020 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: 9 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -604.412437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.412437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.452124 (E_RNA) where: Base-Base interactions energy: -436.660 where: short stacking energy: -192.751 Base-Backbone interact. energy: -0.290 local terms energy: -167.501274 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -37.553 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -585.785890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.785890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.956377 (E_RNA) where: Base-Base interactions energy: -411.857 where: short stacking energy: -182.944 Base-Backbone interact. energy: -0.288 local terms energy: -173.811885 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -33.036 flat angles C4'-P-C4' energy: -40.063 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -53.734 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: 339 Temperature: 1.150000 Total energy: -576.573616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.573616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.708652 (E_RNA) where: Base-Base interactions energy: -407.994 where: short stacking energy: -180.186 Base-Backbone interact. energy: -0.338 local terms energy: -168.376923 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -36.845 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -53.313 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: 6 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -510.443452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.443452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.519134 (E_RNA) where: Base-Base interactions energy: -360.746 where: short stacking energy: -156.402 Base-Backbone interact. energy: -0.679 local terms energy: -149.094512 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -44.931 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: 339 Temperature: 1.250000 Total energy: -422.162214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.162214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.741733 (E_RNA) where: Base-Base interactions energy: -288.328 where: short stacking energy: -142.469 Base-Backbone interact. energy: -0.420 local terms energy: -133.994136 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -37.028 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -342.225718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.225718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.452619 (E_RNA) where: Base-Base interactions energy: -234.007 where: short stacking energy: -105.813 Base-Backbone interact. energy: 0.954 local terms energy: -109.399533 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -16.222 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: 2 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -307.046243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.046243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.112958 (E_RNA) where: Base-Base interactions energy: -181.615 where: short stacking energy: -93.006 Base-Backbone interact. energy: 0.552 local terms energy: -126.049941 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -33.097 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -18.265 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: 1, replica: 10 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -629.705401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.705401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.798181 (E_RNA) where: Base-Base interactions energy: -441.822 where: short stacking energy: -192.042 Base-Backbone interact. energy: 0.232 local terms energy: -188.207859 where: bonds (distance) C4'-P energy: -38.489 bonds (distance) P-C4' energy: -36.240 flat angles C4'-P-C4' energy: -36.143 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -49.032 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: 4 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -623.867761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.867761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.053618 (E_RNA) where: Base-Base interactions energy: -431.062 where: short stacking energy: -193.688 Base-Backbone interact. energy: -0.006 local terms energy: -192.986427 where: bonds (distance) C4'-P energy: -33.590 bonds (distance) P-C4' energy: -36.848 flat angles C4'-P-C4' energy: -38.432 flat angles P-C4'-P energy: -29.898 tors. eta vs tors. theta energy: -54.219 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: 9 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -610.228334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.228334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.446668 (E_RNA) where: Base-Base interactions energy: -424.769 where: short stacking energy: -182.330 Base-Backbone interact. energy: -0.846 local terms energy: -184.832611 where: bonds (distance) C4'-P energy: -31.941 bonds (distance) P-C4' energy: -37.395 flat angles C4'-P-C4' energy: -39.527 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -53.346 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -606.023284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.023284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.102974 (E_RNA) where: Base-Base interactions energy: -432.233 where: short stacking energy: -192.554 Base-Backbone interact. energy: -0.304 local terms energy: -173.566223 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -36.160 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -52.192 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -584.089111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.089111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.144011 (E_RNA) where: Base-Base interactions energy: -407.792 where: short stacking energy: -183.115 Base-Backbone interact. energy: -0.054 local terms energy: -176.297810 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -40.068 flat angles P-C4'-P energy: -30.176 tors. eta vs tors. theta energy: -48.797 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: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -577.946147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.946147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.007334 (E_RNA) where: Base-Base interactions energy: -396.769 where: short stacking energy: -184.690 Base-Backbone interact. energy: -0.224 local terms energy: -181.014896 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -39.371 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -54.432 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -500.055438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.055438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.361417 (E_RNA) where: Base-Base interactions energy: -346.443 where: short stacking energy: -152.932 Base-Backbone interact. energy: -0.533 local terms energy: -153.385481 where: bonds (distance) C4'-P energy: -33.659 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -43.175 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: 340 Temperature: 1.250000 Total energy: -434.547659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.547659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.276781 (E_RNA) where: Base-Base interactions energy: -288.270 where: short stacking energy: -119.658 Base-Backbone interact. energy: -0.520 local terms energy: -146.487630 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -35.738 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -32.547 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -343.757656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.757656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.790718 (E_RNA) where: Base-Base interactions energy: -213.500 where: short stacking energy: -94.924 Base-Backbone interact. energy: 1.124 local terms energy: -131.414390 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -26.692 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: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -307.852601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.852601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.304756 (E_RNA) where: Base-Base interactions energy: -193.663 where: short stacking energy: -101.559 Base-Backbone interact. energy: -0.195 local terms energy: -114.446802 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -23.931 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -632.505607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.505607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.041523 (E_RNA) where: Base-Base interactions energy: -441.175 where: short stacking energy: -198.410 Base-Backbone interact. energy: -0.019 local terms energy: -191.847877 where: bonds (distance) C4'-P energy: -32.033 bonds (distance) P-C4' energy: -35.151 flat angles C4'-P-C4' energy: -39.557 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -57.289 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: 2, replica: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -614.150515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.150515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.314832 (E_RNA) where: Base-Base interactions energy: -429.450 where: short stacking energy: -188.162 Base-Backbone interact. energy: -0.142 local terms energy: -184.722659 where: bonds (distance) C4'-P energy: -34.132 bonds (distance) P-C4' energy: -36.085 flat angles C4'-P-C4' energy: -37.247 flat angles P-C4'-P energy: -29.023 tors. eta vs tors. theta energy: -48.236 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: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -608.688078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.688078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.155782 (E_RNA) where: Base-Base interactions energy: -425.369 where: short stacking energy: -181.696 Base-Backbone interact. energy: -0.531 local terms energy: -183.255441 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -37.684 flat angles P-C4'-P energy: -32.776 tors. eta vs tors. theta energy: -50.009 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: 4, replica: 1 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -601.356110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.356110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.528209 (E_RNA) where: Base-Base interactions energy: -422.694 where: short stacking energy: -183.917 Base-Backbone interact. energy: -0.516 local terms energy: -178.317646 where: bonds (distance) C4'-P energy: -33.669 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -52.074 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: 8 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -597.956044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.956044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.022969 (E_RNA) where: Base-Base interactions energy: -426.433 where: short stacking energy: -189.124 Base-Backbone interact. energy: -0.896 local terms energy: -170.693561 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -39.242 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -54.155 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: 341 Temperature: 1.150000 Total energy: -582.260140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.260140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.338220 (E_RNA) where: Base-Base interactions energy: -414.082 where: short stacking energy: -177.525 Base-Backbone interact. energy: -0.442 local terms energy: -167.814293 where: bonds (distance) C4'-P energy: -33.176 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -51.082 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: 6 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -505.770691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.770691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.135730 (E_RNA) where: Base-Base interactions energy: -346.007 where: short stacking energy: -157.907 Base-Backbone interact. energy: -0.309 local terms energy: -159.819349 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -46.826 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -476.454610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.454610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.267779 (E_RNA) where: Base-Base interactions energy: -321.421 where: short stacking energy: -134.161 Base-Backbone interact. energy: -0.210 local terms energy: -155.636872 where: bonds (distance) C4'-P energy: -34.560 bonds (distance) P-C4' energy: -38.598 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -9.056 tors. eta vs tors. theta energy: -39.393 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -354.085770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.085770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.517982 (E_RNA) where: Base-Base interactions energy: -229.420 where: short stacking energy: -112.563 Base-Backbone interact. energy: 1.254 local terms energy: -126.351789 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -28.353 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -301.619446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.619446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.870718 (E_RNA) where: Base-Base interactions energy: -191.239 where: short stacking energy: -91.460 Base-Backbone interact. energy: -0.858 local terms energy: -109.773355 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -16.167 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -629.644521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.644521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.644521 (E_RNA) where: Base-Base interactions energy: -446.326 where: short stacking energy: -194.853 Base-Backbone interact. energy: -0.245 local terms energy: -183.073186 where: bonds (distance) C4'-P energy: -32.895 bonds (distance) P-C4' energy: -39.128 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -21.708 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: 2, replica: 4 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -623.466181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.466181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.493359 (E_RNA) where: Base-Base interactions energy: -438.034 where: short stacking energy: -195.005 Base-Backbone interact. energy: -0.323 local terms energy: -185.135819 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -39.539 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -57.574 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: 342 Temperature: 1.000000 Total energy: -613.680696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.680696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.948551 (E_RNA) where: Base-Base interactions energy: -426.350 where: short stacking energy: -182.988 Base-Backbone interact. energy: -0.699 local terms energy: -186.899120 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -33.979 flat angles C4'-P-C4' energy: -41.470 flat angles P-C4'-P energy: -28.866 tors. eta vs tors. theta energy: -53.284 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -614.936107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.936107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.010945 (E_RNA) where: Base-Base interactions energy: -436.018 where: short stacking energy: -194.393 Base-Backbone interact. energy: -0.636 local terms energy: -178.357127 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -36.815 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -53.328 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -598.024077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.024077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.467071 (E_RNA) where: Base-Base interactions energy: -427.390 where: short stacking energy: -192.060 Base-Backbone interact. energy: -1.046 local terms energy: -170.031143 where: bonds (distance) C4'-P energy: -31.935 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -53.032 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: 6, replica: 8 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -573.195608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.195608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.329702 (E_RNA) where: Base-Base interactions energy: -408.356 where: short stacking energy: -179.066 Base-Backbone interact. energy: -0.150 local terms energy: -164.823563 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -37.748 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -49.527 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: 6 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -534.300208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.300208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.508360 (E_RNA) where: Base-Base interactions energy: -376.641 where: short stacking energy: -168.300 Base-Backbone interact. energy: 0.399 local terms energy: -158.267090 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -56.465 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -457.861779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.861779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.968693 (E_RNA) where: Base-Base interactions energy: -327.117 where: short stacking energy: -141.162 Base-Backbone interact. energy: -0.811 local terms energy: -130.040250 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -7.326 tors. eta vs tors. theta energy: -35.074 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -314.509531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.509531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.512136 (E_RNA) where: Base-Base interactions energy: -185.949 where: short stacking energy: -94.329 Base-Backbone interact. energy: -1.348 local terms energy: -130.215438 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -33.302 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -16.140 Dist. restrs. and SS energy: 3.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -320.656822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.656822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.988445 (E_RNA) where: Base-Base interactions energy: -212.507 where: short stacking energy: -98.891 Base-Backbone interact. energy: -1.328 local terms energy: -107.153772 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -20.397 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -631.488679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.488679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.579906 (E_RNA) where: Base-Base interactions energy: -435.717 where: short stacking energy: -196.008 Base-Backbone interact. energy: -0.436 local terms energy: -195.426938 where: bonds (distance) C4'-P energy: -33.196 bonds (distance) P-C4' energy: -37.351 flat angles C4'-P-C4' energy: -40.277 flat angles P-C4'-P energy: -30.436 tors. eta vs tors. theta energy: -54.167 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -625.608258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.608258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.669345 (E_RNA) where: Base-Base interactions energy: -431.839 where: short stacking energy: -196.584 Base-Backbone interact. energy: -0.602 local terms energy: -193.228199 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -36.606 flat angles C4'-P-C4' energy: -40.390 flat angles P-C4'-P energy: -34.988 tors. eta vs tors. theta energy: -56.436 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: 343 Temperature: 1.000000 Total energy: -615.831621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.831621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.902814 (E_RNA) where: Base-Base interactions energy: -428.090 where: short stacking energy: -197.084 Base-Backbone interact. energy: 0.360 local terms energy: -188.172899 where: bonds (distance) C4'-P energy: -31.539 bonds (distance) P-C4' energy: -34.647 flat angles C4'-P-C4' energy: -36.927 flat angles P-C4'-P energy: -29.276 tors. eta vs tors. theta energy: -55.784 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -607.875881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.875881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.890578 (E_RNA) where: Base-Base interactions energy: -422.365 where: short stacking energy: -188.319 Base-Backbone interact. energy: -0.012 local terms energy: -185.513911 where: bonds (distance) C4'-P energy: -34.650 bonds (distance) P-C4' energy: -32.663 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: -55.102 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -596.456910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.456910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.658789 (E_RNA) where: Base-Base interactions energy: -422.110 where: short stacking energy: -179.047 Base-Backbone interact. energy: -0.888 local terms energy: -173.660169 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -54.004 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -581.232952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.232952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.513847 (E_RNA) where: Base-Base interactions energy: -411.370 where: short stacking energy: -176.807 Base-Backbone interact. energy: -0.033 local terms energy: -170.110978 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -37.245 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -56.706 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -546.206869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.206869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.308131 (E_RNA) where: Base-Base interactions energy: -383.834 where: short stacking energy: -163.882 Base-Backbone interact. energy: -0.050 local terms energy: -162.423718 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -37.307 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -48.155 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: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -451.875773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.875773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.138568 (E_RNA) where: Base-Base interactions energy: -309.454 where: short stacking energy: -137.852 Base-Backbone interact. energy: -0.949 local terms energy: -141.735678 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -35.556 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -302.702389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.702389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.086555 (E_RNA) where: Base-Base interactions energy: -172.632 where: short stacking energy: -84.745 Base-Backbone interact. energy: -0.363 local terms energy: -130.092053 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -19.328 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -325.043276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.043276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.214186 (E_RNA) where: Base-Base interactions energy: -210.104 where: short stacking energy: -87.038 Base-Backbone interact. energy: 0.422 local terms energy: -115.532194 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -16.265 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -641.710397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.710397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.826032 (E_RNA) where: Base-Base interactions energy: -444.480 where: short stacking energy: -197.388 Base-Backbone interact. energy: 0.646 local terms energy: -197.991375 where: bonds (distance) C4'-P energy: -34.306 bonds (distance) P-C4' energy: -36.762 flat angles C4'-P-C4' energy: -40.526 flat angles P-C4'-P energy: -30.435 tors. eta vs tors. theta energy: -55.963 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -626.719205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.719205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.882161 (E_RNA) where: Base-Base interactions energy: -442.776 where: short stacking energy: -193.752 Base-Backbone interact. energy: -0.065 local terms energy: -184.041012 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -34.209 flat angles C4'-P-C4' energy: -40.631 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -53.953 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -621.679453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.679453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.699640 (E_RNA) where: Base-Base interactions energy: -430.973 where: short stacking energy: -192.230 Base-Backbone interact. energy: -0.320 local terms energy: -190.405992 where: bonds (distance) C4'-P energy: -38.070 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -37.810 flat angles P-C4'-P energy: -28.812 tors. eta vs tors. theta energy: -54.645 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -609.309200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.309200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.567294 (E_RNA) where: Base-Base interactions energy: -418.614 where: short stacking energy: -191.509 Base-Backbone interact. energy: -0.652 local terms energy: -190.301439 where: bonds (distance) C4'-P energy: -34.199 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -38.279 flat angles P-C4'-P energy: -29.514 tors. eta vs tors. theta energy: -56.642 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: 5, replica: 8 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -583.751823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.751823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.907012 (E_RNA) where: Base-Base interactions energy: -407.017 where: short stacking energy: -188.060 Base-Backbone interact. energy: -0.236 local terms energy: -176.653771 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -38.172 flat angles P-C4'-P energy: -30.265 tors. eta vs tors. theta energy: -54.032 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -576.952887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.952887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.626446 (E_RNA) where: Base-Base interactions energy: -409.876 where: short stacking energy: -175.133 Base-Backbone interact. energy: 0.107 local terms energy: -167.857191 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -32.716 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -549.811736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.811736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.447162 (E_RNA) where: Base-Base interactions energy: -383.970 where: short stacking energy: -165.495 Base-Backbone interact. energy: -0.199 local terms energy: -166.278016 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -37.421 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -49.153 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: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -429.611295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.611295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.077008 (E_RNA) where: Base-Base interactions energy: -297.195 where: short stacking energy: -132.739 Base-Backbone interact. energy: -1.177 local terms energy: -131.704783 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -32.740 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -375.475976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.475976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.114069 (E_RNA) where: Base-Base interactions energy: -246.166 where: short stacking energy: -114.609 Base-Backbone interact. energy: -1.349 local terms energy: -128.598512 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -33.962 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -19.823 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -305.875468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.875468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.002525 (E_RNA) where: Base-Base interactions energy: -199.954 where: short stacking energy: -87.471 Base-Backbone interact. energy: -0.351 local terms energy: -105.697946 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -15.438 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: 345 Temperature: 0.900000 Total energy: -628.711847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.711847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.718962 (E_RNA) where: Base-Base interactions energy: -435.293 where: short stacking energy: -190.569 Base-Backbone interact. energy: -1.617 local terms energy: -191.809040 where: bonds (distance) C4'-P energy: -36.186 bonds (distance) P-C4' energy: -36.843 flat angles C4'-P-C4' energy: -38.422 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -53.637 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -623.092788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.092788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.332625 (E_RNA) where: Base-Base interactions energy: -441.154 where: short stacking energy: -202.737 Base-Backbone interact. energy: -0.333 local terms energy: -181.846192 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -36.322 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: -55.593 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: 4 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -619.536297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.536297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.692319 (E_RNA) where: Base-Base interactions energy: -438.403 where: short stacking energy: -191.953 Base-Backbone interact. energy: -0.434 local terms energy: -180.855206 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -35.503 flat angles C4'-P-C4' energy: -39.064 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -54.347 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: 345 Temperature: 1.050000 Total energy: -608.603974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.603974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.635445 (E_RNA) where: Base-Base interactions energy: -428.473 where: short stacking energy: -190.547 Base-Backbone interact. energy: -0.009 local terms energy: -180.153323 where: bonds (distance) C4'-P energy: -32.649 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -36.189 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: -56.101 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -571.196342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.196342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.363686 (E_RNA) where: Base-Base interactions energy: -400.121 where: short stacking energy: -177.497 Base-Backbone interact. energy: -0.086 local terms energy: -171.157114 where: bonds (distance) C4'-P energy: -32.012 bonds (distance) P-C4' energy: -34.616 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -44.984 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: 9 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -567.665344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.665344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.734047 (E_RNA) where: Base-Base interactions energy: -395.645 where: short stacking energy: -169.573 Base-Backbone interact. energy: -0.534 local terms energy: -171.555045 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -36.816 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -52.027 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: 6 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -548.435466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.435466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.579947 (E_RNA) where: Base-Base interactions energy: -373.084 where: short stacking energy: -159.709 Base-Backbone interact. energy: -0.490 local terms energy: -175.005588 where: bonds (distance) C4'-P energy: -33.595 bonds (distance) P-C4' energy: -37.403 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -47.846 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: 3 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -357.984042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.984042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.122674 (E_RNA) where: Base-Base interactions energy: -228.424 where: short stacking energy: -122.796 Base-Backbone interact. energy: -0.383 local terms energy: -129.315696 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -25.650 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -420.880955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.880955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.962781 (E_RNA) where: Base-Base interactions energy: -277.707 where: short stacking energy: -115.866 Base-Backbone interact. energy: -1.823 local terms energy: -141.432828 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -31.892 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -28.921 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -305.223908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.223908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.284251 (E_RNA) where: Base-Base interactions energy: -186.955 where: short stacking energy: -92.044 Base-Backbone interact. energy: -0.310 local terms energy: -118.019330 where: bonds (distance) C4'-P energy: -34.922 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -8.333 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: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -632.648936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.648936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.685933 (E_RNA) where: Base-Base interactions energy: -442.166 where: short stacking energy: -194.190 Base-Backbone interact. energy: -0.668 local terms energy: -189.851941 where: bonds (distance) C4'-P energy: -36.695 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -40.497 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -57.217 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -620.639125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.639125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.778754 (E_RNA) where: Base-Base interactions energy: -443.140 where: short stacking energy: -182.998 Base-Backbone interact. energy: -0.130 local terms energy: -177.508271 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -33.300 flat angles C4'-P-C4' energy: -38.452 flat angles P-C4'-P energy: -28.590 tors. eta vs tors. theta energy: -53.242 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: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -615.786748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.786748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.895554 (E_RNA) where: Base-Base interactions energy: -427.459 where: short stacking energy: -196.400 Base-Backbone interact. energy: -0.662 local terms energy: -187.774562 where: bonds (distance) C4'-P energy: -33.184 bonds (distance) P-C4' energy: -37.139 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -54.538 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: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -604.070935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.070935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.094035 (E_RNA) where: Base-Base interactions energy: -429.748 where: short stacking energy: -187.218 Base-Backbone interact. energy: -0.637 local terms energy: -173.709353 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -40.888 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -52.898 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -582.918413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.918413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.028628 (E_RNA) where: Base-Base interactions energy: -408.701 where: short stacking energy: -170.704 Base-Backbone interact. energy: -0.033 local terms energy: -174.295259 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -37.868 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -566.881701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.881701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.943990 (E_RNA) where: Base-Base interactions energy: -395.267 where: short stacking energy: -178.773 Base-Backbone interact. energy: -0.163 local terms energy: -171.514045 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -35.402 flat angles C4'-P-C4' energy: -37.371 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -538.928704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.928704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.976992 (E_RNA) where: Base-Base interactions energy: -381.588 where: short stacking energy: -177.567 Base-Backbone interact. energy: -0.190 local terms energy: -157.199030 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -34.472 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -365.843009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.843009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.880570 (E_RNA) where: Base-Base interactions energy: -232.340 where: short stacking energy: -120.798 Base-Backbone interact. energy: 0.107 local terms energy: -133.647670 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -27.215 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: 5 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -367.297815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.297815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.585681 (E_RNA) where: Base-Base interactions energy: -232.527 where: short stacking energy: -104.493 Base-Backbone interact. energy: -1.199 local terms energy: -133.859860 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -313.887860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.887860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.899860 (E_RNA) where: Base-Base interactions energy: -201.048 where: short stacking energy: -100.311 Base-Backbone interact. energy: 4.030 local terms energy: -116.881915 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -22.671 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -633.965890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.965890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.998033 (E_RNA) where: Base-Base interactions energy: -448.728 where: short stacking energy: -206.185 Base-Backbone interact. energy: -0.372 local terms energy: -184.898260 where: bonds (distance) C4'-P energy: -31.929 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -37.850 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -58.878 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -618.251391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.251391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.453574 (E_RNA) where: Base-Base interactions energy: -442.403 where: short stacking energy: -201.810 Base-Backbone interact. energy: -0.026 local terms energy: -176.024555 where: bonds (distance) C4'-P energy: -32.641 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -53.582 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -611.898519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.898519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.037416 (E_RNA) where: Base-Base interactions energy: -433.582 where: short stacking energy: -185.861 Base-Backbone interact. energy: -0.040 local terms energy: -178.415491 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -32.575 flat angles C4'-P-C4' energy: -38.179 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -53.105 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: 347 Temperature: 1.050000 Total energy: -587.814302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.814302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.251726 (E_RNA) where: Base-Base interactions energy: -413.504 where: short stacking energy: -180.377 Base-Backbone interact. energy: -2.255 local terms energy: -172.492713 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -37.217 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -29.460 tors. eta vs tors. theta energy: -51.344 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: 5, replica: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -590.321722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.321722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.430821 (E_RNA) where: Base-Base interactions energy: -424.902 where: short stacking energy: -194.959 Base-Backbone interact. energy: 0.173 local terms energy: -165.701783 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -36.968 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -52.298 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: 347 Temperature: 1.150000 Total energy: -559.028883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.028883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.107931 (E_RNA) where: Base-Base interactions energy: -393.185 where: short stacking energy: -178.256 Base-Backbone interact. energy: 0.523 local terms energy: -166.446152 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -55.350 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: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -547.218828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.218828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.447341 (E_RNA) where: Base-Base interactions energy: -376.153 where: short stacking energy: -167.154 Base-Backbone interact. energy: -0.529 local terms energy: -170.765612 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -34.138 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -47.282 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -404.915075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.915075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.102644 (E_RNA) where: Base-Base interactions energy: -266.342 where: short stacking energy: -118.595 Base-Backbone interact. energy: -0.028 local terms energy: -138.733154 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -34.264 flat angles C4'-P-C4' energy: -36.671 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -25.936 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -348.888337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.888337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.271010 (E_RNA) where: Base-Base interactions energy: -216.128 where: short stacking energy: -106.823 Base-Backbone interact. energy: -0.061 local terms energy: -133.081839 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -34.818 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -24.807 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: 2 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -318.198775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.198775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.523872 (E_RNA) where: Base-Base interactions energy: -200.533 where: short stacking energy: -112.918 Base-Backbone interact. energy: -0.794 local terms energy: -117.196876 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -20.037 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: 7 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -630.049182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.049182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.155641 (E_RNA) where: Base-Base interactions energy: -446.525 where: short stacking energy: -191.242 Base-Backbone interact. energy: 0.106 local terms energy: -183.736039 where: bonds (distance) C4'-P energy: -32.563 bonds (distance) P-C4' energy: -32.159 flat angles C4'-P-C4' energy: -37.713 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -53.913 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: 10 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -629.413666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.413666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.724682 (E_RNA) where: Base-Base interactions energy: -433.737 where: short stacking energy: -196.150 Base-Backbone interact. energy: -0.760 local terms energy: -195.227885 where: bonds (distance) C4'-P energy: -33.122 bonds (distance) P-C4' energy: -33.987 flat angles C4'-P-C4' energy: -40.532 flat angles P-C4'-P energy: -31.066 tors. eta vs tors. theta energy: -56.521 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: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -591.256468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.256468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.395620 (E_RNA) where: Base-Base interactions energy: -421.785 where: short stacking energy: -184.935 Base-Backbone interact. energy: -0.263 local terms energy: -169.347118 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -50.608 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: 348 Temperature: 1.050000 Total energy: -598.254165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.254165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.410078 (E_RNA) where: Base-Base interactions energy: -430.494 where: short stacking energy: -184.674 Base-Backbone interact. energy: -0.504 local terms energy: -167.412375 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -49.537 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: 348 Temperature: 1.100000 Total energy: -578.947033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.947033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.094002 (E_RNA) where: Base-Base interactions energy: -400.220 where: short stacking energy: -183.171 Base-Backbone interact. energy: -0.154 local terms energy: -178.719778 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -34.257 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -55.983 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: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -581.305915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.305915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.740870 (E_RNA) where: Base-Base interactions energy: -412.136 where: short stacking energy: -178.649 Base-Backbone interact. energy: -1.389 local terms energy: -168.215858 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -32.565 flat angles C4'-P-C4' energy: -36.438 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -557.377900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.377900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.909191 (E_RNA) where: Base-Base interactions energy: -391.315 where: short stacking energy: -172.066 Base-Backbone interact. energy: -0.052 local terms energy: -166.541969 where: bonds (distance) C4'-P energy: -35.294 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -50.599 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: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -433.930682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.930682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.997602 (E_RNA) where: Base-Base interactions energy: -302.063 where: short stacking energy: -122.288 Base-Backbone interact. energy: 0.223 local terms energy: -132.157701 where: bonds (distance) C4'-P energy: -11.650 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -39.745 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -342.148076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.148076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.186767 (E_RNA) where: Base-Base interactions energy: -213.013 where: short stacking energy: -109.634 Base-Backbone interact. energy: -0.343 local terms energy: -128.830869 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -24.336 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: 2 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -313.097767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.097767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.207980 (E_RNA) where: Base-Base interactions energy: -187.825 where: short stacking energy: -96.393 Base-Backbone interact. energy: -0.426 local terms energy: -124.957394 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -19.052 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: 7 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -629.194805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.194805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.206971 (E_RNA) where: Base-Base interactions energy: -439.519 where: short stacking energy: -197.948 Base-Backbone interact. energy: -0.799 local terms energy: -188.889387 where: bonds (distance) C4'-P energy: -35.415 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -40.129 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -55.055 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -604.553090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.553090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.570810 (E_RNA) where: Base-Base interactions energy: -426.340 where: short stacking energy: -188.231 Base-Backbone interact. energy: -1.066 local terms energy: -177.164108 where: bonds (distance) C4'-P energy: -31.719 bonds (distance) P-C4' energy: -32.417 flat angles C4'-P-C4' energy: -37.000 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -620.732700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.732700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.767511 (E_RNA) where: Base-Base interactions energy: -423.266 where: short stacking energy: -191.451 Base-Backbone interact. energy: -0.225 local terms energy: -197.276652 where: bonds (distance) C4'-P energy: -36.186 bonds (distance) P-C4' energy: -37.038 flat angles C4'-P-C4' energy: -38.355 flat angles P-C4'-P energy: -31.375 tors. eta vs tors. theta energy: -54.323 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -590.930865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.930865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.974283 (E_RNA) where: Base-Base interactions energy: -412.020 where: short stacking energy: -185.619 Base-Backbone interact. energy: -0.032 local terms energy: -178.922714 where: bonds (distance) C4'-P energy: -36.404 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -36.430 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -55.791 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -589.379519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.379519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.618537 (E_RNA) where: Base-Base interactions energy: -411.594 where: short stacking energy: -173.675 Base-Backbone interact. energy: -0.076 local terms energy: -177.948496 where: bonds (distance) C4'-P energy: -35.446 bonds (distance) P-C4' energy: -33.457 flat angles C4'-P-C4' energy: -36.863 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -49.165 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: 9 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -571.446550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.446550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.482276 (E_RNA) where: Base-Base interactions energy: -395.323 where: short stacking energy: -174.518 Base-Backbone interact. energy: -0.134 local terms energy: -176.025225 where: bonds (distance) C4'-P energy: -29.942 bonds (distance) P-C4' energy: -35.118 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -51.607 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: 4 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -584.312314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.312314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.501286 (E_RNA) where: Base-Base interactions energy: -405.261 where: short stacking energy: -179.516 Base-Backbone interact. energy: 0.133 local terms energy: -179.374192 where: bonds (distance) C4'-P energy: -31.499 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -39.124 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -53.803 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: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -454.212136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.212136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.448043 (E_RNA) where: Base-Base interactions energy: -307.844 where: short stacking energy: -144.858 Base-Backbone interact. energy: -3.173 local terms energy: -143.431136 where: bonds (distance) C4'-P energy: -32.276 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -38.697 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -334.898097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.898097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.122963 (E_RNA) where: Base-Base interactions energy: -220.437 where: short stacking energy: -113.169 Base-Backbone interact. energy: -0.354 local terms energy: -114.332547 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -23.063 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: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -313.403953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.403953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.612642 (E_RNA) where: Base-Base interactions energy: -180.334 where: short stacking energy: -89.348 Base-Backbone interact. energy: -0.763 local terms energy: -132.515695 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -38.217 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -15.769 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: 8 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -624.280233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.280233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.280233 (E_RNA) where: Base-Base interactions energy: -442.900 where: short stacking energy: -189.369 Base-Backbone interact. energy: -0.265 local terms energy: -181.115596 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -38.729 flat angles C4'-P-C4' energy: -35.671 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -617.981353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.981353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.113488 (E_RNA) where: Base-Base interactions energy: -446.130 where: short stacking energy: -196.923 Base-Backbone interact. energy: 2.833 local terms energy: -174.817015 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -35.287 flat angles P-C4'-P energy: -27.330 tors. eta vs tors. theta energy: -53.174 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -582.030510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.030510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.403213 (E_RNA) where: Base-Base interactions energy: -414.721 where: short stacking energy: -188.511 Base-Backbone interact. energy: -0.366 local terms energy: -167.316081 where: bonds (distance) C4'-P energy: -33.489 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -36.837 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -48.796 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: 4, replica: 10 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -597.493061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.493061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.544705 (E_RNA) where: Base-Base interactions energy: -430.571 where: short stacking energy: -183.843 Base-Backbone interact. energy: -0.334 local terms energy: -166.639169 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -36.457 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -575.483469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.483469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.563243 (E_RNA) where: Base-Base interactions energy: -398.328 where: short stacking energy: -172.384 Base-Backbone interact. energy: -0.055 local terms energy: -177.180374 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -35.659 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -29.901 tors. eta vs tors. theta energy: -50.161 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: 350 Temperature: 1.150000 Total energy: -584.765257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.765257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.798023 (E_RNA) where: Base-Base interactions energy: -404.553 where: short stacking energy: -175.374 Base-Backbone interact. energy: -0.027 local terms energy: -180.217567 where: bonds (distance) C4'-P energy: -34.326 bonds (distance) P-C4' energy: -36.605 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -53.693 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -562.633243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.633243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.845518 (E_RNA) where: Base-Base interactions energy: -405.937 where: short stacking energy: -178.231 Base-Backbone interact. energy: -1.137 local terms energy: -155.771069 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -49.872 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: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -465.638474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.638474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.823120 (E_RNA) where: Base-Base interactions energy: -319.482 where: short stacking energy: -148.179 Base-Backbone interact. energy: -0.006 local terms energy: -146.334896 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -45.607 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: 2 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -336.588248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.588248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.727224 (E_RNA) where: Base-Base interactions energy: -195.152 where: short stacking energy: -98.617 Base-Backbone interact. energy: -0.071 local terms energy: -141.503857 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -30.464 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -313.867157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.867157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.974806 (E_RNA) where: Base-Base interactions energy: -202.334 where: short stacking energy: -95.205 Base-Backbone interact. energy: -1.165 local terms energy: -110.476092 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -18.524 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: 8 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -635.404090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.404090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.486690 (E_RNA) where: Base-Base interactions energy: -453.200 where: short stacking energy: -197.046 Base-Backbone interact. energy: -0.132 local terms energy: -182.154214 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -33.565 flat angles C4'-P-C4' energy: -38.238 flat angles P-C4'-P energy: -29.050 tors. eta vs tors. theta energy: -52.981 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: 351 Temperature: 0.950000 Total energy: -616.199101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.199101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.216942 (E_RNA) where: Base-Base interactions energy: -442.494 where: short stacking energy: -193.395 Base-Backbone interact. energy: 0.055 local terms energy: -173.777533 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -42.933 flat angles P-C4'-P energy: -27.390 tors. eta vs tors. theta energy: -53.768 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -588.724905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.724905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.910174 (E_RNA) where: Base-Base interactions energy: -407.954 where: short stacking energy: -174.325 Base-Backbone interact. energy: -0.832 local terms energy: -180.123456 where: bonds (distance) C4'-P energy: -32.565 bonds (distance) P-C4' energy: -33.004 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -30.181 tors. eta vs tors. theta energy: -51.889 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -592.905004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.905004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.917437 (E_RNA) where: Base-Base interactions energy: -420.682 where: short stacking energy: -188.126 Base-Backbone interact. energy: -0.014 local terms energy: -172.221140 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -36.493 flat angles P-C4'-P energy: -32.062 tors. eta vs tors. theta energy: -53.669 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -596.350380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.350380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.391885 (E_RNA) where: Base-Base interactions energy: -420.224 where: short stacking energy: -183.635 Base-Backbone interact. energy: -1.094 local terms energy: -175.073666 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -39.552 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -51.768 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -576.734299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.734299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.761021 (E_RNA) where: Base-Base interactions energy: -406.446 where: short stacking energy: -176.119 Base-Backbone interact. energy: -0.672 local terms energy: -169.642418 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -54.684 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: 4 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -574.707818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.707818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.862495 (E_RNA) where: Base-Base interactions energy: -409.570 where: short stacking energy: -176.332 Base-Backbone interact. energy: -0.773 local terms energy: -164.519417 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -36.971 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -51.641 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: 2 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -342.806648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.806648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.376261 (E_RNA) where: Base-Base interactions energy: -221.203 where: short stacking energy: -106.839 Base-Backbone interact. energy: 0.901 local terms energy: -123.074123 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -17.164 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -328.276864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.276864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.451823 (E_RNA) where: Base-Base interactions energy: -207.380 where: short stacking energy: -95.955 Base-Backbone interact. energy: -0.358 local terms energy: -120.713784 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -22.339 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: 5 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -309.330430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.330430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.350258 (E_RNA) where: Base-Base interactions energy: -199.640 where: short stacking energy: -99.737 Base-Backbone interact. energy: 0.342 local terms energy: -110.052268 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -14.159 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -628.415755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.415755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.734837 (E_RNA) where: Base-Base interactions energy: -451.797 where: short stacking energy: -197.764 Base-Backbone interact. energy: -0.065 local terms energy: -176.872486 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -34.009 flat angles C4'-P-C4' energy: -36.185 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -51.593 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: 2, replica: 7 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -612.799260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.799260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.799260 (E_RNA) where: Base-Base interactions energy: -432.288 where: short stacking energy: -188.430 Base-Backbone interact. energy: 0.829 local terms energy: -181.340162 where: bonds (distance) C4'-P energy: -34.010 bonds (distance) P-C4' energy: -33.572 flat angles C4'-P-C4' energy: -38.588 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -53.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -615.535085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.535085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.725769 (E_RNA) where: Base-Base interactions energy: -419.863 where: short stacking energy: -194.941 Base-Backbone interact. energy: -0.314 local terms energy: -195.548439 where: bonds (distance) C4'-P energy: -33.081 bonds (distance) P-C4' energy: -39.183 flat angles C4'-P-C4' energy: -37.631 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -57.637 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -565.389631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.389631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.609117 (E_RNA) where: Base-Base interactions energy: -398.194 where: short stacking energy: -179.821 Base-Backbone interact. energy: -0.090 local terms energy: -167.324866 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -34.683 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -51.358 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -592.470447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.470447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.600588 (E_RNA) where: Base-Base interactions energy: -412.410 where: short stacking energy: -164.314 Base-Backbone interact. energy: -0.337 local terms energy: -179.854306 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -37.901 flat angles C4'-P-C4' energy: -39.933 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -583.611250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.611250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.919939 (E_RNA) where: Base-Base interactions energy: -404.949 where: short stacking energy: -172.347 Base-Backbone interact. energy: 0.719 local terms energy: -179.690186 where: bonds (distance) C4'-P energy: -32.336 bonds (distance) P-C4' energy: -34.356 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -52.246 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -564.342462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.342462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.426832 (E_RNA) where: Base-Base interactions energy: -393.194 where: short stacking energy: -184.996 Base-Backbone interact. energy: -0.421 local terms energy: -170.812476 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -36.163 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -55.900 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -337.347349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.347349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.735012 (E_RNA) where: Base-Base interactions energy: -219.705 where: short stacking energy: -101.435 Base-Backbone interact. energy: -0.804 local terms energy: -117.225893 where: bonds (distance) C4'-P energy: -33.862 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -18.222 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: 5 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -316.113819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.113819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.147106 (E_RNA) where: Base-Base interactions energy: -195.665 where: short stacking energy: -92.834 Base-Backbone interact. energy: -2.588 local terms energy: -117.894288 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -17.867 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: 3 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -307.252997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.252997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.567306 (E_RNA) where: Base-Base interactions energy: -183.213 where: short stacking energy: -92.168 Base-Backbone interact. energy: -0.388 local terms energy: -123.966367 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -23.256 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: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -627.192583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.192583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.199018 (E_RNA) where: Base-Base interactions energy: -440.088 where: short stacking energy: -190.489 Base-Backbone interact. energy: -0.579 local terms energy: -186.531744 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -37.843 flat angles C4'-P-C4' energy: -39.484 flat angles P-C4'-P energy: -29.082 tors. eta vs tors. theta energy: -52.844 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: 353 Temperature: 0.950000 Total energy: -632.502221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.502221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.750504 (E_RNA) where: Base-Base interactions energy: -441.960 where: short stacking energy: -192.995 Base-Backbone interact. energy: -0.443 local terms energy: -190.347431 where: bonds (distance) C4'-P energy: -31.018 bonds (distance) P-C4' energy: -36.331 flat angles C4'-P-C4' energy: -37.478 flat angles P-C4'-P energy: -31.920 tors. eta vs tors. theta energy: -53.600 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -602.013837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.013837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.127660 (E_RNA) where: Base-Base interactions energy: -417.847 where: short stacking energy: -182.342 Base-Backbone interact. energy: -0.005 local terms energy: -184.276087 where: bonds (distance) C4'-P energy: -33.117 bonds (distance) P-C4' energy: -34.218 flat angles C4'-P-C4' energy: -38.423 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -52.904 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -603.527518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.527518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.817326 (E_RNA) where: Base-Base interactions energy: -421.837 where: short stacking energy: -184.747 Base-Backbone interact. energy: -0.277 local terms energy: -181.703208 where: bonds (distance) C4'-P energy: -34.600 bonds (distance) P-C4' energy: -36.204 flat angles C4'-P-C4' energy: -36.791 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -51.709 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -549.408128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.408128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.662848 (E_RNA) where: Base-Base interactions energy: -378.583 where: short stacking energy: -168.363 Base-Backbone interact. energy: -0.264 local terms energy: -170.815506 where: bonds (distance) C4'-P energy: -31.212 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -53.467 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -589.343141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.343141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.573722 (E_RNA) where: Base-Base interactions energy: -410.092 where: short stacking energy: -184.655 Base-Backbone interact. energy: 0.264 local terms energy: -179.745277 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -33.163 flat angles C4'-P-C4' energy: -38.562 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -55.999 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: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -563.564379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.564379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.068199 (E_RNA) where: Base-Base interactions energy: -388.665 where: short stacking energy: -169.680 Base-Backbone interact. energy: -0.720 local terms energy: -174.683138 where: bonds (distance) C4'-P energy: -31.151 bonds (distance) P-C4' energy: -35.455 flat angles C4'-P-C4' energy: -37.325 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -335.841489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.841489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.991953 (E_RNA) where: Base-Base interactions energy: -209.272 where: short stacking energy: -108.441 Base-Backbone interact. energy: -0.462 local terms energy: -126.258087 where: bonds (distance) C4'-P energy: -33.797 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -25.093 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: 2 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -350.569475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.569475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.614109 (E_RNA) where: Base-Base interactions energy: -223.792 where: short stacking energy: -106.852 Base-Backbone interact. energy: -0.296 local terms energy: -126.526748 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -34.291 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -25.619 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: 3 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -315.255602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.255602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.300377 (E_RNA) where: Base-Base interactions energy: -193.319 where: short stacking energy: -98.685 Base-Backbone interact. energy: -0.500 local terms energy: -121.481783 where: bonds (distance) C4'-P energy: -31.130 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -15.217 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: 7 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -629.020651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.020651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.133931 (E_RNA) where: Base-Base interactions energy: -444.665 where: short stacking energy: -192.392 Base-Backbone interact. energy: -0.300 local terms energy: -184.168449 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -34.290 flat angles C4'-P-C4' energy: -38.306 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -55.651 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: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -625.153070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.153070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.182374 (E_RNA) where: Base-Base interactions energy: -443.276 where: short stacking energy: -197.441 Base-Backbone interact. energy: -0.005 local terms energy: -181.901257 where: bonds (distance) C4'-P energy: -30.452 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -39.759 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -53.630 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -585.830243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.830243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.847902 (E_RNA) where: Base-Base interactions energy: -405.496 where: short stacking energy: -186.210 Base-Backbone interact. energy: -0.379 local terms energy: -179.972859 where: bonds (distance) C4'-P energy: -31.776 bonds (distance) P-C4' energy: -34.567 flat angles C4'-P-C4' energy: -38.197 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -52.463 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -606.498506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.498506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.570068 (E_RNA) where: Base-Base interactions energy: -423.873 where: short stacking energy: -185.184 Base-Backbone interact. energy: -0.621 local terms energy: -182.075399 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -39.017 flat angles C4'-P-C4' energy: -39.041 flat angles P-C4'-P energy: -29.242 tors. eta vs tors. theta energy: -50.454 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: 354 Temperature: 1.100000 Total energy: -570.160440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.160440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.425317 (E_RNA) where: Base-Base interactions energy: -396.249 where: short stacking energy: -176.229 Base-Backbone interact. energy: -0.069 local terms energy: -174.107454 where: bonds (distance) C4'-P energy: -33.818 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -31.662 tors. eta vs tors. theta energy: -46.243 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: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -586.079066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.079066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.152322 (E_RNA) where: Base-Base interactions energy: -423.832 where: short stacking energy: -182.935 Base-Backbone interact. energy: -1.023 local terms energy: -161.297925 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -527.048415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.048415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.104763 (E_RNA) where: Base-Base interactions energy: -385.335 where: short stacking energy: -156.381 Base-Backbone interact. energy: -0.960 local terms energy: -140.810684 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -41.223 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -340.294854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.294854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.409417 (E_RNA) where: Base-Base interactions energy: -220.545 where: short stacking energy: -118.905 Base-Backbone interact. energy: -0.571 local terms energy: -119.292803 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -22.984 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: 2 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -368.778189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.778189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.116800 (E_RNA) where: Base-Base interactions energy: -253.572 where: short stacking energy: -116.972 Base-Backbone interact. energy: 1.573 local terms energy: -117.118122 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -36.129 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -21.624 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: 3 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -306.302156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.302156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.483642 (E_RNA) where: Base-Base interactions energy: -182.503 where: short stacking energy: -86.840 Base-Backbone interact. energy: -0.970 local terms energy: -123.010997 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -14.015 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: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -628.318594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.318594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.333142 (E_RNA) where: Base-Base interactions energy: -441.078 where: short stacking energy: -197.146 Base-Backbone interact. energy: -0.028 local terms energy: -187.227449 where: bonds (distance) C4'-P energy: -35.904 bonds (distance) P-C4' energy: -34.895 flat angles C4'-P-C4' energy: -37.609 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -53.016 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -613.593287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.593287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.764540 (E_RNA) where: Base-Base interactions energy: -432.236 where: short stacking energy: -188.628 Base-Backbone interact. energy: -0.211 local terms energy: -181.318240 where: bonds (distance) C4'-P energy: -32.665 bonds (distance) P-C4' energy: -35.422 flat angles C4'-P-C4' energy: -38.622 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -49.765 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: 9 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -610.889507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.889507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.945136 (E_RNA) where: Base-Base interactions energy: -420.913 where: short stacking energy: -192.539 Base-Backbone interact. energy: -0.016 local terms energy: -190.016801 where: bonds (distance) C4'-P energy: -36.335 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -38.582 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -55.291 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: 355 Temperature: 1.050000 Total energy: -606.378856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.378856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.648135 (E_RNA) where: Base-Base interactions energy: -421.152 where: short stacking energy: -180.973 Base-Backbone interact. energy: -0.617 local terms energy: -184.878467 where: bonds (distance) C4'-P energy: -32.282 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -40.211 flat angles P-C4'-P energy: -28.047 tors. eta vs tors. theta energy: -53.994 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -546.721810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.721810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.787535 (E_RNA) where: Base-Base interactions energy: -374.348 where: short stacking energy: -164.368 Base-Backbone interact. energy: 0.161 local terms energy: -172.601095 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -37.845 flat angles C4'-P-C4' energy: -36.013 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -49.026 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: 6, replica: 4 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -569.936100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.936100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.129789 (E_RNA) where: Base-Base interactions energy: -411.171 where: short stacking energy: -179.815 Base-Backbone interact. energy: -0.141 local terms energy: -158.817946 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -48.161 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: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -552.412990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.412990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.549521 (E_RNA) where: Base-Base interactions energy: -392.121 where: short stacking energy: -166.873 Base-Backbone interact. energy: 0.293 local terms energy: -160.721490 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -47.378 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: 2 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -414.722838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.722838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.790676 (E_RNA) where: Base-Base interactions energy: -287.437 where: short stacking energy: -134.480 Base-Backbone interact. energy: -1.048 local terms energy: -126.305818 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -33.397 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: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -332.785759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.785759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.914495 (E_RNA) where: Base-Base interactions energy: -206.030 where: short stacking energy: -107.759 Base-Backbone interact. energy: 5.519 local terms energy: -132.403657 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -26.851 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -324.690641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.690641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.185736 (E_RNA) where: Base-Base interactions energy: -207.208 where: short stacking energy: -104.629 Base-Backbone interact. energy: -0.709 local terms energy: -117.268666 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -13.248 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -618.311769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.311769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.317277 (E_RNA) where: Base-Base interactions energy: -430.556 where: short stacking energy: -193.303 Base-Backbone interact. energy: -0.003 local terms energy: -187.757338 where: bonds (distance) C4'-P energy: -35.276 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -57.848 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: 356 Temperature: 0.950000 Total energy: -620.870069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.870069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.877167 (E_RNA) where: Base-Base interactions energy: -442.075 where: short stacking energy: -190.921 Base-Backbone interact. energy: -0.046 local terms energy: -178.756394 where: bonds (distance) C4'-P energy: -34.656 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -35.877 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -54.288 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -602.067473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.067473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.076147 (E_RNA) where: Base-Base interactions energy: -421.590 where: short stacking energy: -194.403 Base-Backbone interact. energy: -0.039 local terms energy: -180.446869 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -35.339 flat angles C4'-P-C4' energy: -38.305 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -57.107 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: 1 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -601.816180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.816180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.900793 (E_RNA) where: Base-Base interactions energy: -427.184 where: short stacking energy: -183.808 Base-Backbone interact. energy: -0.075 local terms energy: -174.642343 where: bonds (distance) C4'-P energy: -33.228 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -38.537 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -52.645 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: 4 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -593.935089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.935089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.965577 (E_RNA) where: Base-Base interactions energy: -419.163 where: short stacking energy: -175.077 Base-Backbone interact. energy: -0.614 local terms energy: -174.188588 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -36.945 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -52.093 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -532.938252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.938252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.017814 (E_RNA) where: Base-Base interactions energy: -377.167 where: short stacking energy: -159.469 Base-Backbone interact. energy: 1.666 local terms energy: -157.517367 where: bonds (distance) C4'-P energy: -32.148 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -43.222 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -545.440040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.440040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.508496 (E_RNA) where: Base-Base interactions energy: -386.135 where: short stacking energy: -172.341 Base-Backbone interact. energy: 0.161 local terms energy: -159.535336 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -34.196 flat angles C4'-P-C4' energy: -36.988 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -45.338 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -415.063259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.063259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.185129 (E_RNA) where: Base-Base interactions energy: -280.116 where: short stacking energy: -129.623 Base-Backbone interact. energy: -0.280 local terms energy: -134.789032 where: bonds (distance) C4'-P energy: -30.911 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -28.351 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: 9, replica: 5 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -342.418616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.418616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.888377 (E_RNA) where: Base-Base interactions energy: -211.946 where: short stacking energy: -113.548 Base-Backbone interact. energy: 1.642 local terms energy: -132.583692 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -37.833 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -23.558 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -299.310245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.310245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.508608 (E_RNA) where: Base-Base interactions energy: -189.579 where: short stacking energy: -90.083 Base-Backbone interact. energy: -1.007 local terms energy: -108.922367 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -36.990 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -13.005 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: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -618.655675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.655675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.671036 (E_RNA) where: Base-Base interactions energy: -435.052 where: short stacking energy: -195.152 Base-Backbone interact. energy: -0.275 local terms energy: -183.344459 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -32.477 flat angles C4'-P-C4' energy: -37.871 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -54.074 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: 357 Temperature: 0.950000 Total energy: -624.918545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.918545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.078590 (E_RNA) where: Base-Base interactions energy: -438.836 where: short stacking energy: -189.726 Base-Backbone interact. energy: -0.191 local terms energy: -186.051622 where: bonds (distance) C4'-P energy: -31.395 bonds (distance) P-C4' energy: -34.697 flat angles C4'-P-C4' energy: -36.072 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -56.185 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -610.060009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.060009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.069642 (E_RNA) where: Base-Base interactions energy: -423.330 where: short stacking energy: -189.279 Base-Backbone interact. energy: -0.166 local terms energy: -186.573796 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -39.134 flat angles C4'-P-C4' energy: -42.735 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -53.833 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: 4 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -593.056236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.056236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.222217 (E_RNA) where: Base-Base interactions energy: -421.940 where: short stacking energy: -185.543 Base-Backbone interact. energy: -0.044 local terms energy: -171.238072 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -34.907 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -592.957131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.957131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.291710 (E_RNA) where: Base-Base interactions energy: -418.174 where: short stacking energy: -186.715 Base-Backbone interact. energy: -0.632 local terms energy: -174.485212 where: bonds (distance) C4'-P energy: -31.396 bonds (distance) P-C4' energy: -34.921 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -54.270 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -582.306373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.306373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.330387 (E_RNA) where: Base-Base interactions energy: -423.353 where: short stacking energy: -175.974 Base-Backbone interact. energy: -1.002 local terms energy: -157.974933 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -50.901 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: 6 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -519.359676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.359676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.427202 (E_RNA) where: Base-Base interactions energy: -353.653 where: short stacking energy: -163.725 Base-Backbone interact. energy: -0.092 local terms energy: -165.682259 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -36.981 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -45.081 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: 2 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -419.287278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.287278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.331141 (E_RNA) where: Base-Base interactions energy: -279.806 where: short stacking energy: -127.312 Base-Backbone interact. energy: 0.983 local terms energy: -140.508381 where: bonds (distance) C4'-P energy: -32.970 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -39.910 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -313.083152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.083152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.202526 (E_RNA) where: Base-Base interactions energy: -194.710 where: short stacking energy: -94.765 Base-Backbone interact. energy: -0.513 local terms energy: -117.979667 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -21.006 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -332.593818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.593818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.816159 (E_RNA) where: Base-Base interactions energy: -206.671 where: short stacking energy: -92.237 Base-Backbone interact. energy: 1.464 local terms energy: -127.608234 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -24.296 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -633.146812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.146812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.293634 (E_RNA) where: Base-Base interactions energy: -439.244 where: short stacking energy: -198.489 Base-Backbone interact. energy: -0.753 local terms energy: -193.296274 where: bonds (distance) C4'-P energy: -33.314 bonds (distance) P-C4' energy: -34.218 flat angles C4'-P-C4' energy: -38.945 flat angles P-C4'-P energy: -32.502 tors. eta vs tors. theta energy: -54.316 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -620.069823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.069823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.455141 (E_RNA) where: Base-Base interactions energy: -430.223 where: short stacking energy: -185.553 Base-Backbone interact. energy: -0.947 local terms energy: -189.284371 where: bonds (distance) C4'-P energy: -30.559 bonds (distance) P-C4' energy: -33.518 flat angles C4'-P-C4' energy: -39.527 flat angles P-C4'-P energy: -29.963 tors. eta vs tors. theta energy: -55.717 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: 3, replica: 4 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -617.749150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.749150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.757330 (E_RNA) where: Base-Base interactions energy: -439.943 where: short stacking energy: -202.341 Base-Backbone interact. energy: -0.087 local terms energy: -177.727035 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -35.438 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -56.630 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: 9 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -599.154177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.154177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.187310 (E_RNA) where: Base-Base interactions energy: -418.527 where: short stacking energy: -189.041 Base-Backbone interact. energy: -1.827 local terms energy: -178.833375 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -32.424 flat angles C4'-P-C4' energy: -36.642 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -53.749 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: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -586.566006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.566006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.638290 (E_RNA) where: Base-Base interactions energy: -410.771 where: short stacking energy: -170.710 Base-Backbone interact. energy: -0.181 local terms energy: -175.686778 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -33.037 flat angles C4'-P-C4' energy: -36.663 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -52.830 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -572.012251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.012251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.225584 (E_RNA) where: Base-Base interactions energy: -404.268 where: short stacking energy: -182.238 Base-Backbone interact. energy: -0.035 local terms energy: -167.922593 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -39.482 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -529.892282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.892282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.121055 (E_RNA) where: Base-Base interactions energy: -361.700 where: short stacking energy: -166.436 Base-Backbone interact. energy: -0.163 local terms energy: -168.258049 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -35.730 flat angles C4'-P-C4' energy: -36.154 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -46.875 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -424.539954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.539954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.711989 (E_RNA) where: Base-Base interactions energy: -281.316 where: short stacking energy: -134.661 Base-Backbone interact. energy: -0.628 local terms energy: -142.767886 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -36.910 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -33.243 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -314.920541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.920541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.160262 (E_RNA) where: Base-Base interactions energy: -199.479 where: short stacking energy: -105.735 Base-Backbone interact. energy: 0.015 local terms energy: -115.695549 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -16.157 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: 5 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -300.030632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.030632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.851553 (E_RNA) where: Base-Base interactions energy: -179.092 where: short stacking energy: -84.094 Base-Backbone interact. energy: -0.337 local terms energy: -121.421979 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -14.877 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: 1, replica: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -632.568747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.568747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.011803 (E_RNA) where: Base-Base interactions energy: -445.976 where: short stacking energy: -195.556 Base-Backbone interact. energy: -0.371 local terms energy: -186.664317 where: bonds (distance) C4'-P energy: -32.000 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -37.559 flat angles P-C4'-P energy: -32.401 tors. eta vs tors. theta energy: -54.867 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -625.663621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.663621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.813624 (E_RNA) where: Base-Base interactions energy: -433.575 where: short stacking energy: -193.465 Base-Backbone interact. energy: -0.799 local terms energy: -191.439022 where: bonds (distance) C4'-P energy: -32.739 bonds (distance) P-C4' energy: -34.606 flat angles C4'-P-C4' energy: -40.289 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -55.834 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -601.841092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.841092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.007338 (E_RNA) where: Base-Base interactions energy: -421.173 where: short stacking energy: -190.855 Base-Backbone interact. energy: -0.187 local terms energy: -180.647010 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -35.411 flat angles C4'-P-C4' energy: -37.068 flat angles P-C4'-P energy: -31.225 tors. eta vs tors. theta energy: -52.397 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: 9 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -590.077292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.077292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.158389 (E_RNA) where: Base-Base interactions energy: -413.510 where: short stacking energy: -177.540 Base-Backbone interact. energy: -0.060 local terms energy: -176.588676 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -39.826 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -47.883 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: 359 Temperature: 1.100000 Total energy: -574.737166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.737166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.770824 (E_RNA) where: Base-Base interactions energy: -401.439 where: short stacking energy: -175.313 Base-Backbone interact. energy: -0.486 local terms energy: -172.845686 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -36.366 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -49.172 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: 359 Temperature: 1.150000 Total energy: -587.662064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.662064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.744473 (E_RNA) where: Base-Base interactions energy: -414.806 where: short stacking energy: -184.956 Base-Backbone interact. energy: 0.478 local terms energy: -173.416928 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -35.732 flat angles C4'-P-C4' energy: -36.877 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -53.787 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: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -515.695396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.695396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.138636 (E_RNA) where: Base-Base interactions energy: -362.043 where: short stacking energy: -146.775 Base-Backbone interact. energy: 0.336 local terms energy: -154.431196 where: bonds (distance) C4'-P energy: -32.775 bonds (distance) P-C4' energy: -35.126 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -38.072 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: 8, replica: 2 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -431.467608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.467608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.575785 (E_RNA) where: Base-Base interactions energy: -289.293 where: short stacking energy: -127.654 Base-Backbone interact. energy: 0.394 local terms energy: -142.677377 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -34.427 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -34.551 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: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -332.267708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.267708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.436150 (E_RNA) where: Base-Base interactions energy: -193.370 where: short stacking energy: -101.231 Base-Backbone interact. energy: -1.300 local terms energy: -137.767094 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -33.457 flat angles C4'-P-C4' energy: -36.259 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -20.838 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: 359 Temperature: 1.350000 Total energy: -337.568093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.568093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.864231 (E_RNA) where: Base-Base interactions energy: -212.924 where: short stacking energy: -126.298 Base-Backbone interact. energy: 0.031 local terms energy: -124.971749 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -30.299 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: 360 Temperature: 0.900000 Total energy: -625.060013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.060013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.138222 (E_RNA) where: Base-Base interactions energy: -443.997 where: short stacking energy: -193.042 Base-Backbone interact. energy: -0.101 local terms energy: -181.039933 where: bonds (distance) C4'-P energy: -30.054 bonds (distance) P-C4' energy: -35.810 flat angles C4'-P-C4' energy: -36.327 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -54.667 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: 7 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -626.959104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.959104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.989957 (E_RNA) where: Base-Base interactions energy: -439.680 where: short stacking energy: -195.154 Base-Backbone interact. energy: -1.150 local terms energy: -186.159845 where: bonds (distance) C4'-P energy: -31.777 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -38.521 flat angles P-C4'-P energy: -28.775 tors. eta vs tors. theta energy: -57.119 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -614.793317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.793317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.855128 (E_RNA) where: Base-Base interactions energy: -440.534 where: short stacking energy: -188.753 Base-Backbone interact. energy: -0.359 local terms energy: -173.962378 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -32.923 flat angles C4'-P-C4' energy: -38.462 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -53.726 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: 360 Temperature: 1.050000 Total energy: -589.556511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.556511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.613802 (E_RNA) where: Base-Base interactions energy: -417.136 where: short stacking energy: -174.292 Base-Backbone interact. energy: -0.062 local terms energy: -172.416229 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -33.341 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -51.247 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: 10 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -582.574708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.574708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.621620 (E_RNA) where: Base-Base interactions energy: -417.440 where: short stacking energy: -187.822 Base-Backbone interact. energy: -0.609 local terms energy: -164.572783 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -49.489 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: 1 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -570.706683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.706683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.011949 (E_RNA) where: Base-Base interactions energy: -411.016 where: short stacking energy: -182.077 Base-Backbone interact. energy: -0.097 local terms energy: -159.899182 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -524.533761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.533761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.772890 (E_RNA) where: Base-Base interactions energy: -366.312 where: short stacking energy: -165.678 Base-Backbone interact. energy: -0.718 local terms energy: -157.742634 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -28.972 tors. eta vs tors. theta energy: -46.443 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: 2 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -380.178418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.178418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.254805 (E_RNA) where: Base-Base interactions energy: -232.377 where: short stacking energy: -98.687 Base-Backbone interact. energy: -0.105 local terms energy: -147.772841 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -27.301 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -328.616876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.616876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.758490 (E_RNA) where: Base-Base interactions energy: -200.782 where: short stacking energy: -106.267 Base-Backbone interact. energy: -0.570 local terms energy: -127.407372 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -36.440 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -24.739 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -309.939913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.939913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.956033 (E_RNA) where: Base-Base interactions energy: -198.479 where: short stacking energy: -86.225 Base-Backbone interact. energy: -1.380 local terms energy: -110.097923 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -11.287 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: 361 Temperature: 0.900000 Total energy: -629.186525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.186525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.292993 (E_RNA) where: Base-Base interactions energy: -452.175 where: short stacking energy: -206.836 Base-Backbone interact. energy: -0.067 local terms energy: -177.050994 where: bonds (distance) C4'-P energy: -33.295 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -38.412 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -54.371 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: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -619.291337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.291337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.525701 (E_RNA) where: Base-Base interactions energy: -423.448 where: short stacking energy: -183.004 Base-Backbone interact. energy: -0.523 local terms energy: -195.554584 where: bonds (distance) C4'-P energy: -37.088 bonds (distance) P-C4' energy: -33.184 flat angles C4'-P-C4' energy: -40.536 flat angles P-C4'-P energy: -30.654 tors. eta vs tors. theta energy: -54.093 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -609.910795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.910795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.942971 (E_RNA) where: Base-Base interactions energy: -431.374 where: short stacking energy: -196.515 Base-Backbone interact. energy: -1.348 local terms energy: -177.221363 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -38.408 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -56.022 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -589.243613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.243613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.263858 (E_RNA) where: Base-Base interactions energy: -411.572 where: short stacking energy: -182.702 Base-Backbone interact. energy: -0.046 local terms energy: -177.645244 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -38.352 flat angles C4'-P-C4' energy: -36.531 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -52.140 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -581.369229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.369229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.424506 (E_RNA) where: Base-Base interactions energy: -416.990 where: short stacking energy: -171.396 Base-Backbone interact. energy: -0.941 local terms energy: -163.493422 where: bonds (distance) C4'-P energy: -30.771 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -51.738 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -584.028539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.028539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.220703 (E_RNA) where: Base-Base interactions energy: -411.188 where: short stacking energy: -173.588 Base-Backbone interact. energy: -0.843 local terms energy: -172.189211 where: bonds (distance) C4'-P energy: -33.518 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -36.276 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -46.586 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: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -521.842249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.842249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.548225 (E_RNA) where: Base-Base interactions energy: -352.387 where: short stacking energy: -153.490 Base-Backbone interact. energy: -0.153 local terms energy: -170.009073 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -33.405 flat angles C4'-P-C4' energy: -36.229 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -43.011 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -354.185007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.185007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.436660 (E_RNA) where: Base-Base interactions energy: -224.375 where: short stacking energy: -102.428 Base-Backbone interact. energy: 0.073 local terms energy: -130.135187 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -35.208 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -17.994 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: 361 Temperature: 1.300000 Total energy: -326.001754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.001754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.179341 (E_RNA) where: Base-Base interactions energy: -208.514 where: short stacking energy: -88.568 Base-Backbone interact. energy: -2.114 local terms energy: -115.551674 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -12.698 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -325.349099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.349099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.732583 (E_RNA) where: Base-Base interactions energy: -213.276 where: short stacking energy: -106.754 Base-Backbone interact. energy: -1.131 local terms energy: -111.325195 where: bonds (distance) C4'-P energy: -11.804 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -21.354 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: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -634.964654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.964654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.156308 (E_RNA) where: Base-Base interactions energy: -439.362 where: short stacking energy: -190.145 Base-Backbone interact. energy: -1.737 local terms energy: -194.057511 where: bonds (distance) C4'-P energy: -35.483 bonds (distance) P-C4' energy: -36.189 flat angles C4'-P-C4' energy: -39.054 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -56.160 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: 9 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -608.710803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.710803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.766849 (E_RNA) where: Base-Base interactions energy: -433.100 where: short stacking energy: -189.262 Base-Backbone interact. energy: -0.790 local terms energy: -174.877085 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -38.543 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -53.280 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: 362 Temperature: 1.000000 Total energy: -609.325205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.325205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.724187 (E_RNA) where: Base-Base interactions energy: -426.269 where: short stacking energy: -191.398 Base-Backbone interact. energy: -1.363 local terms energy: -182.092512 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -35.959 flat angles C4'-P-C4' energy: -38.038 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -53.051 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: 10 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -611.466111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.466111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.466111 (E_RNA) where: Base-Base interactions energy: -426.573 where: short stacking energy: -187.221 Base-Backbone interact. energy: -0.544 local terms energy: -184.349544 where: bonds (distance) C4'-P energy: -33.258 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -40.722 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -56.034 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: 5, replica: 8 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -587.344489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.344489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.416283 (E_RNA) where: Base-Base interactions energy: -410.394 where: short stacking energy: -181.025 Base-Backbone interact. energy: -0.878 local terms energy: -176.143648 where: bonds (distance) C4'-P energy: -34.809 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -51.918 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: 362 Temperature: 1.150000 Total energy: -575.176306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.176306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.326516 (E_RNA) where: Base-Base interactions energy: -408.513 where: short stacking energy: -179.432 Base-Backbone interact. energy: -0.308 local terms energy: -166.505430 where: bonds (distance) C4'-P energy: -34.360 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -53.905 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: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -504.918377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.918377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.088601 (E_RNA) where: Base-Base interactions energy: -354.992 where: short stacking energy: -157.044 Base-Backbone interact. energy: -0.960 local terms energy: -149.136421 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -42.509 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: 362 Temperature: 1.250000 Total energy: -396.557162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.557162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.641708 (E_RNA) where: Base-Base interactions energy: -263.510 where: short stacking energy: -110.136 Base-Backbone interact. energy: 5.155 local terms energy: -138.286702 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -25.493 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -317.722254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.722254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.885834 (E_RNA) where: Base-Base interactions energy: -186.670 where: short stacking energy: -95.916 Base-Backbone interact. energy: -0.784 local terms energy: -130.431564 where: bonds (distance) C4'-P energy: -30.981 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -23.442 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: 5 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -322.986914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.986914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.993482 (E_RNA) where: Base-Base interactions energy: -194.713 where: short stacking energy: -92.894 Base-Backbone interact. energy: 1.352 local terms energy: -129.632071 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -36.748 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -18.338 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: 1, replica: 4 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -632.629804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.629804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.751760 (E_RNA) where: Base-Base interactions energy: -444.777 where: short stacking energy: -198.745 Base-Backbone interact. energy: 0.481 local terms energy: -188.456189 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -35.663 flat angles C4'-P-C4' energy: -38.713 flat angles P-C4'-P energy: -29.211 tors. eta vs tors. theta energy: -56.025 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: 7 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -616.197115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.197115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.199924 (E_RNA) where: Base-Base interactions energy: -433.414 where: short stacking energy: -198.542 Base-Backbone interact. energy: -0.091 local terms energy: -182.694976 where: bonds (distance) C4'-P energy: -34.944 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -55.828 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: 9 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -613.233482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.233482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.247176 (E_RNA) where: Base-Base interactions energy: -438.852 where: short stacking energy: -186.118 Base-Backbone interact. energy: -1.452 local terms energy: -172.942281 where: bonds (distance) C4'-P energy: -32.780 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -613.739582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.739582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.895706 (E_RNA) where: Base-Base interactions energy: -435.528 where: short stacking energy: -186.619 Base-Backbone interact. energy: -0.004 local terms energy: -178.363378 where: bonds (distance) C4'-P energy: -33.065 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -40.409 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -56.132 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: 8 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -589.693573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.693573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.857590 (E_RNA) where: Base-Base interactions energy: -402.904 where: short stacking energy: -176.938 Base-Backbone interact. energy: -0.328 local terms energy: -186.625600 where: bonds (distance) C4'-P energy: -33.886 bonds (distance) P-C4' energy: -33.439 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -29.774 tors. eta vs tors. theta energy: -55.335 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: 1 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -577.803892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.803892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.013722 (E_RNA) where: Base-Base interactions energy: -405.228 where: short stacking energy: -183.570 Base-Backbone interact. energy: -0.219 local terms energy: -172.566606 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -37.031 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -55.470 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: 6 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -532.973595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.973595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.503264 (E_RNA) where: Base-Base interactions energy: -362.292 where: short stacking energy: -156.767 Base-Backbone interact. energy: -0.186 local terms energy: -171.025785 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -37.811 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -373.392270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.392270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.565720 (E_RNA) where: Base-Base interactions energy: -254.675 where: short stacking energy: -124.487 Base-Backbone interact. energy: -0.956 local terms energy: -117.934654 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -19.538 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: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -343.169290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.169290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.360500 (E_RNA) where: Base-Base interactions energy: -209.228 where: short stacking energy: -97.203 Base-Backbone interact. energy: 0.000 local terms energy: -134.132973 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -31.892 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -26.684 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -312.344045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.344045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.365888 (E_RNA) where: Base-Base interactions energy: -194.173 where: short stacking energy: -101.061 Base-Backbone interact. energy: -0.419 local terms energy: -117.773243 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -19.882 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: 4 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -637.799738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.799738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.947780 (E_RNA) where: Base-Base interactions energy: -447.260 where: short stacking energy: -197.164 Base-Backbone interact. energy: -0.006 local terms energy: -190.681301 where: bonds (distance) C4'-P energy: -33.484 bonds (distance) P-C4' energy: -34.281 flat angles C4'-P-C4' energy: -38.483 flat angles P-C4'-P energy: -29.035 tors. eta vs tors. theta energy: -55.399 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -612.004288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.004288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.163834 (E_RNA) where: Base-Base interactions energy: -430.126 where: short stacking energy: -184.810 Base-Backbone interact. energy: -0.088 local terms energy: -181.949263 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -33.101 flat angles C4'-P-C4' energy: -37.446 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -56.680 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -609.190807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.190807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.269262 (E_RNA) where: Base-Base interactions energy: -427.878 where: short stacking energy: -181.600 Base-Backbone interact. energy: -0.337 local terms energy: -181.054900 where: bonds (distance) C4'-P energy: -35.245 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -35.838 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -51.590 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: 10 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -601.897909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.897909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.108124 (E_RNA) where: Base-Base interactions energy: -417.501 where: short stacking energy: -184.658 Base-Backbone interact. energy: -0.603 local terms energy: -184.004126 where: bonds (distance) C4'-P energy: -31.536 bonds (distance) P-C4' energy: -38.288 flat angles C4'-P-C4' energy: -38.242 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -587.532252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.532252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.535844 (E_RNA) where: Base-Base interactions energy: -419.175 where: short stacking energy: -183.611 Base-Backbone interact. energy: -0.329 local terms energy: -168.031847 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -52.621 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: 8 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -582.872956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.872956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.194125 (E_RNA) where: Base-Base interactions energy: -403.294 where: short stacking energy: -180.388 Base-Backbone interact. energy: -0.027 local terms energy: -179.873000 where: bonds (distance) C4'-P energy: -29.818 bonds (distance) P-C4' energy: -38.717 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -51.332 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: 6 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -536.273329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.273329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.273329 (E_RNA) where: Base-Base interactions energy: -369.906 where: short stacking energy: -172.762 Base-Backbone interact. energy: -0.626 local terms energy: -165.741153 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -32.785 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -390.798094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.798094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.892927 (E_RNA) where: Base-Base interactions energy: -258.605 where: short stacking energy: -120.891 Base-Backbone interact. energy: -1.198 local terms energy: -131.089941 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -30.053 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -328.575032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.575032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.628308 (E_RNA) where: Base-Base interactions energy: -204.187 where: short stacking energy: -104.822 Base-Backbone interact. energy: -0.191 local terms energy: -124.250100 where: bonds (distance) C4'-P energy: -33.355 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -16.654 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: 5 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -306.527464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.527464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.153420 (E_RNA) where: Base-Base interactions energy: -198.006 where: short stacking energy: -102.093 Base-Backbone interact. energy: -1.550 local terms energy: -107.597230 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -8.637 tors. eta vs tors. theta energy: -13.770 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: 1, replica: 4 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -627.128741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.128741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.150678 (E_RNA) where: Base-Base interactions energy: -433.402 where: short stacking energy: -192.011 Base-Backbone interact. energy: -0.891 local terms energy: -192.857483 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -38.229 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -55.798 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -614.369947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.369947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.373384 (E_RNA) where: Base-Base interactions energy: -431.230 where: short stacking energy: -194.321 Base-Backbone interact. energy: -0.618 local terms energy: -182.525844 where: bonds (distance) C4'-P energy: -34.962 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -37.955 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -608.208141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.208141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.217960 (E_RNA) where: Base-Base interactions energy: -432.224 where: short stacking energy: -193.440 Base-Backbone interact. energy: -0.174 local terms energy: -175.819959 where: bonds (distance) C4'-P energy: -32.214 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -37.122 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -51.338 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -607.696168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.696168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.696168 (E_RNA) where: Base-Base interactions energy: -429.036 where: short stacking energy: -188.341 Base-Backbone interact. energy: -0.259 local terms energy: -178.401084 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -36.472 flat angles C4'-P-C4' energy: -35.582 flat angles P-C4'-P energy: -28.689 tors. eta vs tors. theta energy: -54.246 Dist. restrs. and SS energy: -0.000 (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: 365 Temperature: 1.100000 Total energy: -575.789331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.789331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.836612 (E_RNA) where: Base-Base interactions energy: -400.810 where: short stacking energy: -184.464 Base-Backbone interact. energy: -3.270 local terms energy: -171.756939 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -37.685 flat angles P-C4'-P energy: -28.251 tors. eta vs tors. theta energy: -49.697 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: 6 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -577.739543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.739543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.802935 (E_RNA) where: Base-Base interactions energy: -409.108 where: short stacking energy: -178.313 Base-Backbone interact. energy: -0.523 local terms energy: -168.171942 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -37.905 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -47.732 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: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -553.933612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.933612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.042650 (E_RNA) where: Base-Base interactions energy: -381.505 where: short stacking energy: -166.514 Base-Backbone interact. energy: 0.616 local terms energy: -173.154453 where: bonds (distance) C4'-P energy: -31.611 bonds (distance) P-C4' energy: -33.577 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -56.448 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: 2 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -394.738369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.738369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.826679 (E_RNA) where: Base-Base interactions energy: -274.502 where: short stacking energy: -99.818 Base-Backbone interact. energy: -4.411 local terms energy: -115.912924 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -18.682 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: 9, replica: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -325.816583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.816583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.008783 (E_RNA) where: Base-Base interactions energy: -200.923 where: short stacking energy: -92.156 Base-Backbone interact. energy: -0.412 local terms energy: -124.673419 where: bonds (distance) C4'-P energy: -34.665 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -22.813 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: 5 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -308.477517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.477517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.491234 (E_RNA) where: Base-Base interactions energy: -193.279 where: short stacking energy: -100.312 Base-Backbone interact. energy: -0.347 local terms energy: -114.865259 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -33.117 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -18.744 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: 1, replica: 9 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -634.303599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.303599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.396066 (E_RNA) where: Base-Base interactions energy: -440.613 where: short stacking energy: -196.610 Base-Backbone interact. energy: -0.973 local terms energy: -192.809301 where: bonds (distance) C4'-P energy: -35.315 bonds (distance) P-C4' energy: -37.810 flat angles C4'-P-C4' energy: -40.889 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -52.719 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: 4 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -631.609494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.609494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.665474 (E_RNA) where: Base-Base interactions energy: -441.584 where: short stacking energy: -193.640 Base-Backbone interact. energy: -0.012 local terms energy: -190.069001 where: bonds (distance) C4'-P energy: -34.565 bonds (distance) P-C4' energy: -33.518 flat angles C4'-P-C4' energy: -38.933 flat angles P-C4'-P energy: -27.785 tors. eta vs tors. theta energy: -55.269 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: 10 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -609.017797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.017797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.097419 (E_RNA) where: Base-Base interactions energy: -439.017 where: short stacking energy: -196.261 Base-Backbone interact. energy: -2.063 local terms energy: -168.017984 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -54.395 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -596.829548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.829548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.050350 (E_RNA) where: Base-Base interactions energy: -420.992 where: short stacking energy: -190.103 Base-Backbone interact. energy: -0.099 local terms energy: -175.959778 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -36.556 flat angles C4'-P-C4' energy: -37.281 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -605.805686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.805686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.825348 (E_RNA) where: Base-Base interactions energy: -420.414 where: short stacking energy: -179.575 Base-Backbone interact. energy: -0.871 local terms energy: -184.539560 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -36.535 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -32.107 tors. eta vs tors. theta energy: -53.609 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: 1 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -569.688794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.688794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.041273 (E_RNA) where: Base-Base interactions energy: -392.748 where: short stacking energy: -161.771 Base-Backbone interact. energy: -0.762 local terms energy: -176.531390 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -38.345 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -51.945 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: 8 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -575.261151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.261151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.320966 (E_RNA) where: Base-Base interactions energy: -404.223 where: short stacking energy: -176.296 Base-Backbone interact. energy: -0.708 local terms energy: -170.389440 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -36.102 flat angles C4'-P-C4' energy: -38.298 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -49.134 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: 366 Temperature: 1.250000 Total energy: -361.119486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.119486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.775433 (E_RNA) where: Base-Base interactions energy: -236.490 where: short stacking energy: -119.618 Base-Backbone interact. energy: -0.638 local terms energy: -124.647561 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -28.033 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: 5 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -307.847058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.847058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.066465 (E_RNA) where: Base-Base interactions energy: -194.094 where: short stacking energy: -97.181 Base-Backbone interact. energy: -0.017 local terms energy: -113.955023 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -26.343 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -303.090408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.090408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.391160 (E_RNA) where: Base-Base interactions energy: -184.280 where: short stacking energy: -93.222 Base-Backbone interact. energy: 3.056 local terms energy: -122.167787 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -18.650 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: 9 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -639.291486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.291486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.301037 (E_RNA) where: Base-Base interactions energy: -456.388 where: short stacking energy: -200.358 Base-Backbone interact. energy: -0.018 local terms energy: -182.895238 where: bonds (distance) C4'-P energy: -31.669 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -35.824 flat angles P-C4'-P energy: -28.271 tors. eta vs tors. theta energy: -54.674 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: 10 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -615.182884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.182884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.727452 (E_RNA) where: Base-Base interactions energy: -436.720 where: short stacking energy: -192.457 Base-Backbone interact. energy: -0.377 local terms energy: -178.630025 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -34.890 flat angles C4'-P-C4' energy: -36.039 flat angles P-C4'-P energy: -30.137 tors. eta vs tors. theta energy: -52.725 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: 3, replica: 4 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -608.644737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.644737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.155215 (E_RNA) where: Base-Base interactions energy: -420.844 where: short stacking energy: -190.821 Base-Backbone interact. energy: -0.081 local terms energy: -188.230406 where: bonds (distance) C4'-P energy: -36.311 bonds (distance) P-C4' energy: -36.448 flat angles C4'-P-C4' energy: -38.855 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -54.709 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -612.886607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.886607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.904259 (E_RNA) where: Base-Base interactions energy: -428.768 where: short stacking energy: -189.655 Base-Backbone interact. energy: -0.006 local terms energy: -184.130089 where: bonds (distance) C4'-P energy: -31.171 bonds (distance) P-C4' energy: -33.020 flat angles C4'-P-C4' energy: -36.873 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -56.210 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -595.170652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.170652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.779769 (E_RNA) where: Base-Base interactions energy: -423.553 where: short stacking energy: -189.222 Base-Backbone interact. energy: -1.299 local terms energy: -170.928142 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -54.308 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: 6, replica: 8 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -575.916542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.916542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.429088 (E_RNA) where: Base-Base interactions energy: -406.672 where: short stacking energy: -171.002 Base-Backbone interact. energy: -0.219 local terms energy: -169.538217 where: bonds (distance) C4'-P energy: -33.386 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -36.028 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -47.572 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: 1 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -570.569642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.569642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.602912 (E_RNA) where: Base-Base interactions energy: -401.359 where: short stacking energy: -172.563 Base-Backbone interact. energy: -0.087 local terms energy: -169.157537 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -38.225 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -53.286 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: 367 Temperature: 1.250000 Total energy: -368.334840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.334840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.356865 (E_RNA) where: Base-Base interactions energy: -248.918 where: short stacking energy: -130.049 Base-Backbone interact. energy: -0.707 local terms energy: -118.731784 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -31.776 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: 2 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -374.836842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.836842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.883931 (E_RNA) where: Base-Base interactions energy: -249.925 where: short stacking energy: -110.778 Base-Backbone interact. energy: 0.149 local terms energy: -125.107522 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -26.677 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: 3 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -303.880971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.880971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.264983 (E_RNA) where: Base-Base interactions energy: -187.235 where: short stacking energy: -103.781 Base-Backbone interact. energy: -0.113 local terms energy: -116.917062 where: bonds (distance) C4'-P energy: -31.643 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -16.317 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -22.047 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: 10 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -627.720185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.720185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.755081 (E_RNA) where: Base-Base interactions energy: -446.894 where: short stacking energy: -201.065 Base-Backbone interact. energy: -0.423 local terms energy: -180.437867 where: bonds (distance) C4'-P energy: -37.020 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -52.789 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: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -611.387684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.387684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.470094 (E_RNA) where: Base-Base interactions energy: -441.023 where: short stacking energy: -194.535 Base-Backbone interact. energy: -0.919 local terms energy: -169.527505 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -52.089 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: 368 Temperature: 1.000000 Total energy: -614.586874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.586874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.674432 (E_RNA) where: Base-Base interactions energy: -435.113 where: short stacking energy: -189.974 Base-Backbone interact. energy: -0.012 local terms energy: -179.549119 where: bonds (distance) C4'-P energy: -32.741 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -40.616 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -54.190 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: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -604.577955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.577955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.623866 (E_RNA) where: Base-Base interactions energy: -433.228 where: short stacking energy: -178.491 Base-Backbone interact. energy: -0.060 local terms energy: -171.336365 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -38.971 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -54.425 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: 7 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -599.005292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.005292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.172505 (E_RNA) where: Base-Base interactions energy: -425.106 where: short stacking energy: -185.935 Base-Backbone interact. energy: -0.163 local terms energy: -173.903241 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -54.464 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -562.168609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.168609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.346050 (E_RNA) where: Base-Base interactions energy: -399.921 where: short stacking energy: -172.386 Base-Backbone interact. energy: 0.143 local terms energy: -162.568216 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -48.683 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: 1 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -564.413309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.413309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.615314 (E_RNA) where: Base-Base interactions energy: -409.187 where: short stacking energy: -173.241 Base-Backbone interact. energy: -0.096 local terms energy: -155.332496 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -376.188927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.188927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.353906 (E_RNA) where: Base-Base interactions energy: -231.334 where: short stacking energy: -104.462 Base-Backbone interact. energy: -0.114 local terms energy: -144.905677 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -31.483 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -318.072164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.072164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.487281 (E_RNA) where: Base-Base interactions energy: -197.780 where: short stacking energy: -109.076 Base-Backbone interact. energy: -0.448 local terms energy: -120.259401 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -20.974 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -26.991 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -363.122304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.122304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.403702 (E_RNA) where: Base-Base interactions energy: -251.546 where: short stacking energy: -118.138 Base-Backbone interact. energy: -2.207 local terms energy: -109.650957 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -1.768 tors. eta vs tors. theta energy: -24.012 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: 10 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -624.853999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.853999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.904280 (E_RNA) where: Base-Base interactions energy: -448.703 where: short stacking energy: -201.080 Base-Backbone interact. energy: -0.352 local terms energy: -175.849413 where: bonds (distance) C4'-P energy: -32.999 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -55.343 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: 369 Temperature: 0.950000 Total energy: -635.596876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.596876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.615419 (E_RNA) where: Base-Base interactions energy: -454.642 where: short stacking energy: -201.828 Base-Backbone interact. energy: -0.840 local terms energy: -180.133650 where: bonds (distance) C4'-P energy: -32.790 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -40.077 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -51.845 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -605.398175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.398175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.542738 (E_RNA) where: Base-Base interactions energy: -428.462 where: short stacking energy: -185.140 Base-Backbone interact. energy: -0.194 local terms energy: -176.886901 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -34.175 flat angles C4'-P-C4' energy: -36.958 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -54.368 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: 7 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -619.832577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.832577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.376981 (E_RNA) where: Base-Base interactions energy: -430.103 where: short stacking energy: -193.217 Base-Backbone interact. energy: -0.282 local terms energy: -189.991525 where: bonds (distance) C4'-P energy: -35.726 bonds (distance) P-C4' energy: -37.376 flat angles C4'-P-C4' energy: -35.024 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -53.026 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: 6 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -609.095770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.095770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.234348 (E_RNA) where: Base-Base interactions energy: -424.858 where: short stacking energy: -186.386 Base-Backbone interact. energy: -0.035 local terms energy: -184.341409 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -33.167 flat angles C4'-P-C4' energy: -35.589 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -55.883 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: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -556.602893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.602893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.756955 (E_RNA) where: Base-Base interactions energy: -398.701 where: short stacking energy: -179.380 Base-Backbone interact. energy: -0.009 local terms energy: -158.047106 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -50.727 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: 1 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -572.375553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.375553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.478899 (E_RNA) where: Base-Base interactions energy: -410.074 where: short stacking energy: -184.786 Base-Backbone interact. energy: -2.099 local terms energy: -160.306687 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -35.707 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -50.208 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: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -333.938105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.938105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.095911 (E_RNA) where: Base-Base interactions energy: -205.118 where: short stacking energy: -108.470 Base-Backbone interact. energy: -0.609 local terms energy: -128.369220 where: bonds (distance) C4'-P energy: -31.019 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -22.001 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -350.786341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.786341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.991577 (E_RNA) where: Base-Base interactions energy: -222.801 where: short stacking energy: -116.377 Base-Backbone interact. energy: -0.398 local terms energy: -127.791821 where: bonds (distance) C4'-P energy: -31.958 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -22.004 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -306.441746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.441746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.520520 (E_RNA) where: Base-Base interactions energy: -186.857 where: short stacking energy: -87.640 Base-Backbone interact. energy: -0.616 local terms energy: -119.047043 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -9.673 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -631.987133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.987133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.027308 (E_RNA) where: Base-Base interactions energy: -437.661 where: short stacking energy: -194.481 Base-Backbone interact. energy: -0.243 local terms energy: -194.123759 where: bonds (distance) C4'-P energy: -34.614 bonds (distance) P-C4' energy: -34.319 flat angles C4'-P-C4' energy: -39.142 flat angles P-C4'-P energy: -32.617 tors. eta vs tors. theta energy: -53.432 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -621.980413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.980413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.072587 (E_RNA) where: Base-Base interactions energy: -439.722 where: short stacking energy: -197.056 Base-Backbone interact. energy: -0.368 local terms energy: -181.982214 where: bonds (distance) C4'-P energy: -30.633 bonds (distance) P-C4' energy: -36.528 flat angles C4'-P-C4' energy: -37.094 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -52.790 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: 9 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -614.317736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.317736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.366624 (E_RNA) where: Base-Base interactions energy: -436.821 where: short stacking energy: -190.476 Base-Backbone interact. energy: 0.066 local terms energy: -177.611747 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -40.106 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -52.758 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: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -611.935620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.935620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.037788 (E_RNA) where: Base-Base interactions energy: -429.509 where: short stacking energy: -187.099 Base-Backbone interact. energy: -0.002 local terms energy: -182.526613 where: bonds (distance) C4'-P energy: -31.445 bonds (distance) P-C4' energy: -36.229 flat angles C4'-P-C4' energy: -40.884 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -49.775 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: 6 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -591.882608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.882608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.914812 (E_RNA) where: Base-Base interactions energy: -418.391 where: short stacking energy: -184.495 Base-Backbone interact. energy: -0.037 local terms energy: -173.486981 where: bonds (distance) C4'-P energy: -29.624 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -37.695 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -55.342 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -582.016857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.016857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.160232 (E_RNA) where: Base-Base interactions energy: -411.553 where: short stacking energy: -179.114 Base-Backbone interact. energy: 0.517 local terms energy: -171.124791 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -34.898 flat angles C4'-P-C4' energy: -35.626 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -48.553 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: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -577.847087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.847087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.921748 (E_RNA) where: Base-Base interactions energy: -401.917 where: short stacking energy: -169.455 Base-Backbone interact. energy: -0.179 local terms energy: -175.826325 where: bonds (distance) C4'-P energy: -32.504 bonds (distance) P-C4' energy: -35.169 flat angles C4'-P-C4' energy: -36.703 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -48.066 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: 370 Temperature: 1.250000 Total energy: -331.383055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.383055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.621868 (E_RNA) where: Base-Base interactions energy: -200.664 where: short stacking energy: -103.152 Base-Backbone interact. energy: -0.136 local terms energy: -130.821929 where: bonds (distance) C4'-P energy: -36.765 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -20.641 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: 5 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -352.862879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.862879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.393506 (E_RNA) where: Base-Base interactions energy: -222.917 where: short stacking energy: -110.538 Base-Backbone interact. energy: -0.265 local terms energy: -130.211621 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -27.495 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: 2 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -303.260196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.260196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.288555 (E_RNA) where: Base-Base interactions energy: -186.250 where: short stacking energy: -93.492 Base-Backbone interact. energy: 2.054 local terms energy: -119.092628 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -31.659 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -19.262 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -635.558253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.558253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.756058 (E_RNA) where: Base-Base interactions energy: -446.394 where: short stacking energy: -199.685 Base-Backbone interact. energy: -0.034 local terms energy: -189.328631 where: bonds (distance) C4'-P energy: -34.627 bonds (distance) P-C4' energy: -34.470 flat angles C4'-P-C4' energy: -41.055 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -626.842615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.842615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.854586 (E_RNA) where: Base-Base interactions energy: -439.196 where: short stacking energy: -199.988 Base-Backbone interact. energy: -0.162 local terms energy: -187.496663 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -39.834 flat angles P-C4'-P energy: -30.662 tors. eta vs tors. theta energy: -56.153 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -611.773898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.773898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.787417 (E_RNA) where: Base-Base interactions energy: -437.016 where: short stacking energy: -198.008 Base-Backbone interact. energy: 1.453 local terms energy: -176.224735 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -54.878 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: 7 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -609.148924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.148924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.179154 (E_RNA) where: Base-Base interactions energy: -421.853 where: short stacking energy: -191.994 Base-Backbone interact. energy: -0.419 local terms energy: -186.907409 where: bonds (distance) C4'-P energy: -31.926 bonds (distance) P-C4' energy: -37.871 flat angles C4'-P-C4' energy: -37.922 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -53.560 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: 371 Temperature: 1.100000 Total energy: -589.050415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.050415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.106721 (E_RNA) where: Base-Base interactions energy: -414.662 where: short stacking energy: -178.426 Base-Backbone interact. energy: 1.468 local terms energy: -175.913061 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -34.647 flat angles C4'-P-C4' energy: -39.970 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -49.851 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: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -564.569948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.569948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.769924 (E_RNA) where: Base-Base interactions energy: -409.944 where: short stacking energy: -170.949 Base-Backbone interact. energy: -0.173 local terms energy: -154.652454 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -35.749 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -570.565016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.565016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.082522 (E_RNA) where: Base-Base interactions energy: -398.064 where: short stacking energy: -178.829 Base-Backbone interact. energy: -0.004 local terms energy: -173.014891 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -37.936 flat angles P-C4'-P energy: -28.061 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -353.027457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.027457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.339036 (E_RNA) where: Base-Base interactions energy: -221.360 where: short stacking energy: -96.523 Base-Backbone interact. energy: -0.694 local terms energy: -131.284292 where: bonds (distance) C4'-P energy: -30.492 bonds (distance) P-C4' energy: -35.757 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -15.589 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -314.325804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.325804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.360153 (E_RNA) where: Base-Base interactions energy: -206.722 where: short stacking energy: -107.783 Base-Backbone interact. energy: -0.038 local terms energy: -107.600656 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -17.492 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -310.172177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.172177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.549964 (E_RNA) where: Base-Base interactions energy: -190.055 where: short stacking energy: -88.420 Base-Backbone interact. energy: 0.380 local terms energy: -120.875929 where: bonds (distance) C4'-P energy: -36.090 bonds (distance) P-C4' energy: -32.535 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -8.377 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -625.563497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.563497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.579593 (E_RNA) where: Base-Base interactions energy: -431.646 where: short stacking energy: -195.753 Base-Backbone interact. energy: -0.152 local terms energy: -193.781322 where: bonds (distance) C4'-P energy: -35.717 bonds (distance) P-C4' energy: -34.073 flat angles C4'-P-C4' energy: -36.762 flat angles P-C4'-P energy: -28.906 tors. eta vs tors. theta energy: -58.323 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: 372 Temperature: 0.950000 Total energy: -620.904697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.904697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.000336 (E_RNA) where: Base-Base interactions energy: -430.810 where: short stacking energy: -199.192 Base-Backbone interact. energy: -0.785 local terms energy: -189.405424 where: bonds (distance) C4'-P energy: -30.869 bonds (distance) P-C4' energy: -36.591 flat angles C4'-P-C4' energy: -38.961 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -55.375 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -605.891630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.891630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.891630 (E_RNA) where: Base-Base interactions energy: -417.589 where: short stacking energy: -190.143 Base-Backbone interact. energy: -0.020 local terms energy: -188.282249 where: bonds (distance) C4'-P energy: -34.940 bonds (distance) P-C4' energy: -34.063 flat angles C4'-P-C4' energy: -39.180 flat angles P-C4'-P energy: -27.819 tors. eta vs tors. theta energy: -52.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -585.070839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.070839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.149364 (E_RNA) where: Base-Base interactions energy: -408.573 where: short stacking energy: -179.089 Base-Backbone interact. energy: -1.260 local terms energy: -175.316062 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -36.366 flat angles C4'-P-C4' energy: -37.901 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -52.128 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -591.762572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.762572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.079749 (E_RNA) where: Base-Base interactions energy: -427.035 where: short stacking energy: -193.357 Base-Backbone interact. energy: -1.014 local terms energy: -164.031479 where: bonds (distance) C4'-P energy: -30.712 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -40.494 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -54.252 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: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -583.028605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.028605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.507798 (E_RNA) where: Base-Base interactions energy: -428.223 where: short stacking energy: -189.739 Base-Backbone interact. energy: -2.281 local terms energy: -153.004142 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -37.219 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -51.458 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: 7, replica: 8 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -558.805495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.805495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.923023 (E_RNA) where: Base-Base interactions energy: -398.468 where: short stacking energy: -165.130 Base-Backbone interact. energy: -0.343 local terms energy: -160.112997 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -41.074 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -46.143 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: 372 Temperature: 1.250000 Total energy: -342.199909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.199909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.403232 (E_RNA) where: Base-Base interactions energy: -212.477 where: short stacking energy: -111.275 Base-Backbone interact. energy: -0.160 local terms energy: -129.765757 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -20.926 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -329.692884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.692884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.173637 (E_RNA) where: Base-Base interactions energy: -209.601 where: short stacking energy: -113.340 Base-Backbone interact. energy: -0.394 local terms energy: -120.179000 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -17.889 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -324.402308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.402308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.262154 (E_RNA) where: Base-Base interactions energy: -207.077 where: short stacking energy: -104.042 Base-Backbone interact. energy: -0.928 local terms energy: -117.256759 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -13.208 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -623.452789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.452789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.581217 (E_RNA) where: Base-Base interactions energy: -432.430 where: short stacking energy: -190.100 Base-Backbone interact. energy: -0.168 local terms energy: -190.983363 where: bonds (distance) C4'-P energy: -32.769 bonds (distance) P-C4' energy: -34.601 flat angles C4'-P-C4' energy: -40.934 flat angles P-C4'-P energy: -29.577 tors. eta vs tors. theta energy: -53.104 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: 4 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -619.047597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.047597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.313755 (E_RNA) where: Base-Base interactions energy: -435.367 where: short stacking energy: -194.052 Base-Backbone interact. energy: -0.942 local terms energy: -183.005403 where: bonds (distance) C4'-P energy: -33.122 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -41.686 flat angles P-C4'-P energy: -28.872 tors. eta vs tors. theta energy: -51.881 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -611.246938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.246938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.639286 (E_RNA) where: Base-Base interactions energy: -434.773 where: short stacking energy: -197.010 Base-Backbone interact. energy: 0.244 local terms energy: -177.110566 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -55.558 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -596.489766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.489766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.901656 (E_RNA) where: Base-Base interactions energy: -435.385 where: short stacking energy: -193.946 Base-Backbone interact. energy: -1.197 local terms energy: -160.319226 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -38.936 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -54.735 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -569.382325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.382325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.551858 (E_RNA) where: Base-Base interactions energy: -400.690 where: short stacking energy: -178.109 Base-Backbone interact. energy: -1.645 local terms energy: -167.217113 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -52.166 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: 6, replica: 6 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -577.358449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.358449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.416243 (E_RNA) where: Base-Base interactions energy: -400.687 where: short stacking energy: -190.706 Base-Backbone interact. energy: -0.020 local terms energy: -176.710054 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -39.585 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -52.798 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: 8 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -561.391820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.391820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.669458 (E_RNA) where: Base-Base interactions energy: -396.440 where: short stacking energy: -177.220 Base-Backbone interact. energy: -0.682 local terms energy: -164.547818 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -50.024 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: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -358.045973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.045973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.108196 (E_RNA) where: Base-Base interactions energy: -232.689 where: short stacking energy: -120.249 Base-Backbone interact. energy: -1.239 local terms energy: -124.180430 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -26.142 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: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -326.897683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.897683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.332633 (E_RNA) where: Base-Base interactions energy: -195.178 where: short stacking energy: -101.101 Base-Backbone interact. energy: -1.961 local terms energy: -130.193606 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -39.421 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -22.617 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -329.822344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.822344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.633199 (E_RNA) where: Base-Base interactions energy: -221.762 where: short stacking energy: -107.568 Base-Backbone interact. energy: 3.103 local terms energy: -111.974443 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -15.694 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -627.146358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.146358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.437231 (E_RNA) where: Base-Base interactions energy: -436.168 where: short stacking energy: -196.887 Base-Backbone interact. energy: -0.015 local terms energy: -191.254760 where: bonds (distance) C4'-P energy: -34.827 bonds (distance) P-C4' energy: -32.571 flat angles C4'-P-C4' energy: -41.331 flat angles P-C4'-P energy: -28.747 tors. eta vs tors. theta energy: -53.778 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: 2, replica: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -628.397666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.397666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.427851 (E_RNA) where: Base-Base interactions energy: -445.033 where: short stacking energy: -188.891 Base-Backbone interact. energy: -1.057 local terms energy: -182.337842 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -33.063 flat angles C4'-P-C4' energy: -40.381 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -51.790 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -609.659604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.659604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.667575 (E_RNA) where: Base-Base interactions energy: -426.385 where: short stacking energy: -184.637 Base-Backbone interact. energy: -0.336 local terms energy: -182.946525 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -33.199 flat angles C4'-P-C4' energy: -35.794 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -54.146 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -603.337671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.337671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.386885 (E_RNA) where: Base-Base interactions energy: -419.475 where: short stacking energy: -190.620 Base-Backbone interact. energy: -0.002 local terms energy: -183.910154 where: bonds (distance) C4'-P energy: -32.181 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -39.124 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -55.446 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -582.384853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.384853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.017267 (E_RNA) where: Base-Base interactions energy: -398.298 where: short stacking energy: -179.873 Base-Backbone interact. energy: -0.638 local terms energy: -184.081075 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -39.156 flat angles C4'-P-C4' energy: -40.841 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -51.661 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -562.687180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.687180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.074023 (E_RNA) where: Base-Base interactions energy: -394.596 where: short stacking energy: -174.545 Base-Backbone interact. energy: -0.624 local terms energy: -167.853487 where: bonds (distance) C4'-P energy: -32.424 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -571.306202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.306202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.386145 (E_RNA) where: Base-Base interactions energy: -405.782 where: short stacking energy: -181.177 Base-Backbone interact. energy: -0.102 local terms energy: -165.501935 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -37.282 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -51.578 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: 8, replica: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -351.236757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.236757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.282378 (E_RNA) where: Base-Base interactions energy: -218.165 where: short stacking energy: -106.374 Base-Backbone interact. energy: -0.248 local terms energy: -132.869548 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -22.017 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: 2 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -360.553072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.553072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.715467 (E_RNA) where: Base-Base interactions energy: -248.149 where: short stacking energy: -116.275 Base-Backbone interact. energy: -0.940 local terms energy: -111.627073 where: bonds (distance) C4'-P energy: -13.158 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -27.167 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -301.104772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.104772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.329562 (E_RNA) where: Base-Base interactions energy: -184.112 where: short stacking energy: -93.323 Base-Backbone interact. energy: -0.012 local terms energy: -117.205118 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -15.905 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: 375 Temperature: 0.900000 Total energy: -622.410153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.410153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.410153 (E_RNA) where: Base-Base interactions energy: -447.114 where: short stacking energy: -191.576 Base-Backbone interact. energy: -0.143 local terms energy: -175.152728 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -34.792 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: -0.000 (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: 375 Temperature: 0.950000 Total energy: -623.602604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.602604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.629181 (E_RNA) where: Base-Base interactions energy: -435.420 where: short stacking energy: -198.334 Base-Backbone interact. energy: -1.767 local terms energy: -186.442768 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -33.692 flat angles C4'-P-C4' energy: -38.925 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -57.158 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: 375 Temperature: 1.000000 Total energy: -604.277632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.277632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.402293 (E_RNA) where: Base-Base interactions energy: -421.792 where: short stacking energy: -189.213 Base-Backbone interact. energy: -0.065 local terms energy: -182.544751 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -36.135 flat angles C4'-P-C4' energy: -38.494 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -51.619 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -595.010908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.010908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.054800 (E_RNA) where: Base-Base interactions energy: -420.862 where: short stacking energy: -182.502 Base-Backbone interact. energy: -0.328 local terms energy: -173.864880 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -34.960 flat angles C4'-P-C4' energy: -38.004 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -605.612613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.612613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.851273 (E_RNA) where: Base-Base interactions energy: -422.380 where: short stacking energy: -189.689 Base-Backbone interact. energy: -0.689 local terms energy: -182.782021 where: bonds (distance) C4'-P energy: -31.636 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -36.861 flat angles P-C4'-P energy: -29.202 tors. eta vs tors. theta energy: -53.455 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: 10 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -568.539701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.539701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.635602 (E_RNA) where: Base-Base interactions energy: -400.162 where: short stacking energy: -166.200 Base-Backbone interact. energy: -0.835 local terms energy: -167.638391 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -51.003 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: 8 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -571.485790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.485790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.563732 (E_RNA) where: Base-Base interactions energy: -402.827 where: short stacking energy: -174.155 Base-Backbone interact. energy: -0.193 local terms energy: -168.543500 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -36.101 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -51.858 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -384.871032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.871032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.893024 (E_RNA) where: Base-Base interactions energy: -259.598 where: short stacking energy: -114.544 Base-Backbone interact. energy: 1.685 local terms energy: -126.980821 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -26.804 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: 3 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -344.163172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.163172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.312901 (E_RNA) where: Base-Base interactions energy: -229.834 where: short stacking energy: -112.319 Base-Backbone interact. energy: -0.341 local terms energy: -114.137767 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -24.060 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: 375 Temperature: 1.350000 Total energy: -304.629943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.629943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.873355 (E_RNA) where: Base-Base interactions energy: -176.445 where: short stacking energy: -82.800 Base-Backbone interact. energy: -0.005 local terms energy: -128.423448 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -17.205 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: 9 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -635.151953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.151953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.275274 (E_RNA) where: Base-Base interactions energy: -444.384 where: short stacking energy: -202.570 Base-Backbone interact. energy: 0.713 local terms energy: -191.604327 where: bonds (distance) C4'-P energy: -36.865 bonds (distance) P-C4' energy: -35.424 flat angles C4'-P-C4' energy: -37.286 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -54.207 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: 376 Temperature: 0.950000 Total energy: -619.545786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.545786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.616987 (E_RNA) where: Base-Base interactions energy: -444.649 where: short stacking energy: -186.351 Base-Backbone interact. energy: -0.036 local terms energy: -174.932314 where: bonds (distance) C4'-P energy: -33.803 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -40.516 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -52.146 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -605.817197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.817197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.914700 (E_RNA) where: Base-Base interactions energy: -424.299 where: short stacking energy: -188.772 Base-Backbone interact. energy: -0.507 local terms energy: -181.108929 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -34.306 flat angles C4'-P-C4' energy: -39.128 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -54.582 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: 7 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -611.034338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.034338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.056112 (E_RNA) where: Base-Base interactions energy: -430.891 where: short stacking energy: -196.632 Base-Backbone interact. energy: -0.023 local terms energy: -180.142694 where: bonds (distance) C4'-P energy: -31.064 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -40.160 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -54.837 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: 1 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -584.926721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.926721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.954468 (E_RNA) where: Base-Base interactions energy: -403.752 where: short stacking energy: -179.559 Base-Backbone interact. energy: -0.086 local terms energy: -181.116528 where: bonds (distance) C4'-P energy: -33.446 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -30.008 tors. eta vs tors. theta energy: -53.025 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -579.763301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.763301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.855083 (E_RNA) where: Base-Base interactions energy: -403.272 where: short stacking energy: -182.461 Base-Backbone interact. energy: -0.791 local terms energy: -175.792794 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -35.239 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -56.742 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: 8 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -577.938513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.938513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.086733 (E_RNA) where: Base-Base interactions energy: -413.347 where: short stacking energy: -186.270 Base-Backbone interact. energy: -0.007 local terms energy: -164.733109 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -55.040 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: 2 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -392.986521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.986521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.022765 (E_RNA) where: Base-Base interactions energy: -266.013 where: short stacking energy: -121.279 Base-Backbone interact. energy: 0.465 local terms energy: -127.474409 where: bonds (distance) C4'-P energy: -32.158 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -18.806 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -29.374 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: 376 Temperature: 1.300000 Total energy: -335.344494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.344494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.445312 (E_RNA) where: Base-Base interactions energy: -213.711 where: short stacking energy: -100.531 Base-Backbone interact. energy: -2.583 local terms energy: -119.150671 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -15.722 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: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -317.809578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.809578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.966265 (E_RNA) where: Base-Base interactions energy: -202.900 where: short stacking energy: -104.773 Base-Backbone interact. energy: -0.882 local terms energy: -114.184531 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -19.627 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -22.114 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: 9 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -634.475311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.475311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.571515 (E_RNA) where: Base-Base interactions energy: -449.274 where: short stacking energy: -206.229 Base-Backbone interact. energy: -1.327 local terms energy: -183.969783 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -38.585 flat angles P-C4'-P energy: -30.243 tors. eta vs tors. theta energy: -56.426 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: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -626.819006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.819006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.823826 (E_RNA) where: Base-Base interactions energy: -426.015 where: short stacking energy: -191.314 Base-Backbone interact. energy: -0.110 local terms energy: -200.698896 where: bonds (distance) C4'-P energy: -35.964 bonds (distance) P-C4' energy: -38.177 flat angles C4'-P-C4' energy: -40.242 flat angles P-C4'-P energy: -31.242 tors. eta vs tors. theta energy: -55.074 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: 377 Temperature: 1.000000 Total energy: -602.084852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.084852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.126824 (E_RNA) where: Base-Base interactions energy: -425.432 where: short stacking energy: -181.645 Base-Backbone interact. energy: -0.547 local terms energy: -176.147238 where: bonds (distance) C4'-P energy: -34.657 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -35.723 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -51.298 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: 7 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -606.360640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.360640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.443861 (E_RNA) where: Base-Base interactions energy: -426.103 where: short stacking energy: -177.744 Base-Backbone interact. energy: -0.599 local terms energy: -179.741758 where: bonds (distance) C4'-P energy: -32.806 bonds (distance) P-C4' energy: -34.668 flat angles C4'-P-C4' energy: -39.425 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -50.073 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: 377 Temperature: 1.100000 Total energy: -593.141738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.141738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.175896 (E_RNA) where: Base-Base interactions energy: -415.990 where: short stacking energy: -185.135 Base-Backbone interact. energy: -2.039 local terms energy: -175.146947 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -39.117 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -53.601 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -571.875198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.875198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.066967 (E_RNA) where: Base-Base interactions energy: -408.639 where: short stacking energy: -163.839 Base-Backbone interact. energy: -1.306 local terms energy: -162.121828 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -44.739 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: 377 Temperature: 1.200000 Total energy: -553.680996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.680996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.889880 (E_RNA) where: Base-Base interactions energy: -391.573 where: short stacking energy: -175.804 Base-Backbone interact. energy: -0.016 local terms energy: -162.301505 where: bonds (distance) C4'-P energy: -32.166 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -53.908 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: 2 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -406.665588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.665588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.680077 (E_RNA) where: Base-Base interactions energy: -274.333 where: short stacking energy: -118.067 Base-Backbone interact. energy: -0.439 local terms energy: -131.907750 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -36.763 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -25.523 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: 377 Temperature: 1.300000 Total energy: -351.580651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.580651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.657522 (E_RNA) where: Base-Base interactions energy: -219.964 where: short stacking energy: -133.323 Base-Backbone interact. energy: -0.525 local terms energy: -131.168724 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -37.956 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: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -311.914369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.914369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.021227 (E_RNA) where: Base-Base interactions energy: -194.918 where: short stacking energy: -91.029 Base-Backbone interact. energy: -0.204 local terms energy: -116.898525 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -15.007 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -631.936886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.936886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.950358 (E_RNA) where: Base-Base interactions energy: -450.238 where: short stacking energy: -198.330 Base-Backbone interact. energy: -0.441 local terms energy: -181.270714 where: bonds (distance) C4'-P energy: -30.766 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -39.463 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -55.222 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: 378 Temperature: 0.950000 Total energy: -625.362715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.362715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.362715 (E_RNA) where: Base-Base interactions energy: -440.691 where: short stacking energy: -197.103 Base-Backbone interact. energy: -2.222 local terms energy: -182.450256 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -37.075 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -30.965 tors. eta vs tors. theta energy: -53.805 Dist. restrs. and SS energy: -0.000 (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: 378 Temperature: 1.000000 Total energy: -611.430980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.430980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.517971 (E_RNA) where: Base-Base interactions energy: -434.886 where: short stacking energy: -193.908 Base-Backbone interact. energy: -0.537 local terms energy: -176.094784 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -37.040 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -56.908 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: 378 Temperature: 1.050000 Total energy: -607.373425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.373425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.398902 (E_RNA) where: Base-Base interactions energy: -424.527 where: short stacking energy: -182.131 Base-Backbone interact. energy: -0.027 local terms energy: -182.845473 where: bonds (distance) C4'-P energy: -35.510 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -37.397 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -56.745 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -579.618732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.618732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.676725 (E_RNA) where: Base-Base interactions energy: -415.452 where: short stacking energy: -177.561 Base-Backbone interact. energy: -0.358 local terms energy: -163.866752 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -47.652 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: 8 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -567.165836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.165836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.373083 (E_RNA) where: Base-Base interactions energy: -402.481 where: short stacking energy: -173.890 Base-Backbone interact. energy: -0.208 local terms energy: -164.683558 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -574.151547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.151547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.178564 (E_RNA) where: Base-Base interactions energy: -404.908 where: short stacking energy: -179.044 Base-Backbone interact. energy: -0.261 local terms energy: -169.009270 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -40.763 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -54.661 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: 2 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -406.782242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.782242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.625482 (E_RNA) where: Base-Base interactions energy: -276.992 where: short stacking energy: -115.067 Base-Backbone interact. energy: -0.766 local terms energy: -129.867842 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -28.047 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: 9, replica: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -351.440338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.440338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.544369 (E_RNA) where: Base-Base interactions energy: -220.564 where: short stacking energy: -117.630 Base-Backbone interact. energy: -0.196 local terms energy: -130.784184 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -28.535 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: 5 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -297.950634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.950634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.541249 (E_RNA) where: Base-Base interactions energy: -181.650 where: short stacking energy: -103.893 Base-Backbone interact. energy: -0.930 local terms energy: -115.961429 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -25.233 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -639.163110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.163110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.200092 (E_RNA) where: Base-Base interactions energy: -448.140 where: short stacking energy: -189.929 Base-Backbone interact. energy: -0.786 local terms energy: -190.274994 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -36.532 flat angles C4'-P-C4' energy: -39.760 flat angles P-C4'-P energy: -28.509 tors. eta vs tors. theta energy: -53.949 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: 379 Temperature: 0.950000 Total energy: -624.491132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.491132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.532331 (E_RNA) where: Base-Base interactions energy: -434.101 where: short stacking energy: -196.805 Base-Backbone interact. energy: -0.543 local terms energy: -189.887912 where: bonds (distance) C4'-P energy: -32.212 bonds (distance) P-C4' energy: -35.534 flat angles C4'-P-C4' energy: -37.147 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -57.150 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -607.615432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.615432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.873117 (E_RNA) where: Base-Base interactions energy: -423.279 where: short stacking energy: -185.141 Base-Backbone interact. energy: -0.901 local terms energy: -183.692826 where: bonds (distance) C4'-P energy: -34.087 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -39.905 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -54.820 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: 4, replica: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -603.408623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.408623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.632073 (E_RNA) where: Base-Base interactions energy: -426.949 where: short stacking energy: -190.726 Base-Backbone interact. energy: -0.001 local terms energy: -176.681496 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -39.048 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -52.039 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -583.174485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.174485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.205563 (E_RNA) where: Base-Base interactions energy: -409.918 where: short stacking energy: -188.331 Base-Backbone interact. energy: -0.779 local terms energy: -172.507945 where: bonds (distance) C4'-P energy: -33.734 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -37.670 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -46.366 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: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -572.477705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.477705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.777203 (E_RNA) where: Base-Base interactions energy: -406.412 where: short stacking energy: -173.345 Base-Backbone interact. energy: -1.607 local terms energy: -164.758661 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -47.844 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: 7, replica: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -560.653721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.653721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.751971 (E_RNA) where: Base-Base interactions energy: -421.216 where: short stacking energy: -168.060 Base-Backbone interact. energy: -0.285 local terms energy: -139.251053 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -12.875 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -44.920 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -465.088142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.088142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.180116 (E_RNA) where: Base-Base interactions energy: -323.434 where: short stacking energy: -151.058 Base-Backbone interact. energy: -0.147 local terms energy: -141.599568 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -42.103 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: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -335.807176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.807176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.106004 (E_RNA) where: Base-Base interactions energy: -201.184 where: short stacking energy: -96.431 Base-Backbone interact. energy: -0.085 local terms energy: -134.837031 where: bonds (distance) C4'-P energy: -33.345 bonds (distance) P-C4' energy: -34.227 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -20.952 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: 5 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -309.004567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.004567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.081274 (E_RNA) where: Base-Base interactions energy: -192.022 where: short stacking energy: -95.074 Base-Backbone interact. energy: -0.767 local terms energy: -116.292317 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -16.621 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: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -632.676313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.676313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.746397 (E_RNA) where: Base-Base interactions energy: -448.808 where: short stacking energy: -199.020 Base-Backbone interact. energy: -0.165 local terms energy: -183.772743 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -36.704 flat angles C4'-P-C4' energy: -36.633 flat angles P-C4'-P energy: -29.482 tors. eta vs tors. theta energy: -52.681 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: 4 ===================================== Write number: 380 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: -628.543242 (E_RNA) where: Base-Base interactions energy: -443.622 where: short stacking energy: -196.459 Base-Backbone interact. energy: 0.162 local terms energy: -185.083735 where: bonds (distance) C4'-P energy: -34.212 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -36.809 flat angles P-C4'-P energy: -31.123 tors. eta vs tors. theta energy: -52.456 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: 1 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -618.570998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.570998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.682417 (E_RNA) where: Base-Base interactions energy: -435.623 where: short stacking energy: -185.027 Base-Backbone interact. energy: -0.392 local terms energy: -182.667117 where: bonds (distance) C4'-P energy: -36.235 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -35.526 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -53.860 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: 380 Temperature: 1.050000 Total energy: -589.714811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.714811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.829498 (E_RNA) where: Base-Base interactions energy: -418.846 where: short stacking energy: -176.991 Base-Backbone interact. energy: 0.532 local terms energy: -171.515591 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -33.366 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -51.387 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -596.761492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.761492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.761492 (E_RNA) where: Base-Base interactions energy: -427.781 where: short stacking energy: -187.842 Base-Backbone interact. energy: -0.266 local terms energy: -168.715253 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -38.917 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -51.864 Dist. restrs. and SS energy: -0.000 (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: 380 Temperature: 1.150000 Total energy: -563.543351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.543351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.697848 (E_RNA) where: Base-Base interactions energy: -388.251 where: short stacking energy: -171.560 Base-Backbone interact. energy: -0.744 local terms energy: -174.702990 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -41.739 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -52.786 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -548.652192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.652192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.970561 (E_RNA) where: Base-Base interactions energy: -400.228 where: short stacking energy: -169.715 Base-Backbone interact. energy: -0.276 local terms energy: -148.467101 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -38.048 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -46.111 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: 8, replica: 2 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -442.283223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.283223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.654816 (E_RNA) where: Base-Base interactions energy: -315.832 where: short stacking energy: -145.522 Base-Backbone interact. energy: 1.181 local terms energy: -128.003871 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -34.573 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -427.699868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.699868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.699868 (E_RNA) where: Base-Base interactions energy: -303.533 where: short stacking energy: -129.840 Base-Backbone interact. energy: -0.644 local terms energy: -123.522667 where: bonds (distance) C4'-P energy: -30.439 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -27.108 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -303.249213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.249213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.402579 (E_RNA) where: Base-Base interactions energy: -189.677 where: short stacking energy: -101.412 Base-Backbone interact. energy: 1.032 local terms energy: -114.757085 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -13.934 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -24.561 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: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -643.718485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.718485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.775684 (E_RNA) where: Base-Base interactions energy: -450.597 where: short stacking energy: -197.316 Base-Backbone interact. energy: -1.461 local terms energy: -191.717876 where: bonds (distance) C4'-P energy: -34.706 bonds (distance) P-C4' energy: -35.548 flat angles C4'-P-C4' energy: -39.762 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -54.583 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: 381 Temperature: 0.950000 Total energy: -626.961304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.961304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.019302 (E_RNA) where: Base-Base interactions energy: -447.612 where: short stacking energy: -194.441 Base-Backbone interact. energy: 0.350 local terms energy: -179.756989 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -33.817 flat angles C4'-P-C4' energy: -39.659 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -54.996 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -615.082147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.082147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.167645 (E_RNA) where: Base-Base interactions energy: -428.042 where: short stacking energy: -190.895 Base-Backbone interact. energy: 0.105 local terms energy: -187.229956 where: bonds (distance) C4'-P energy: -34.582 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -40.156 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -52.859 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -607.162506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.162506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.219431 (E_RNA) where: Base-Base interactions energy: -419.375 where: short stacking energy: -180.394 Base-Backbone interact. energy: -0.182 local terms energy: -187.663030 where: bonds (distance) C4'-P energy: -32.625 bonds (distance) P-C4' energy: -40.058 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -29.318 tors. eta vs tors. theta energy: -52.532 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: 381 Temperature: 1.100000 Total energy: -587.270681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.270681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.273622 (E_RNA) where: Base-Base interactions energy: -418.116 where: short stacking energy: -179.140 Base-Backbone interact. energy: -1.063 local terms energy: -168.095359 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -37.371 flat angles P-C4'-P energy: -28.332 tors. eta vs tors. theta energy: -48.354 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: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -586.055269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.055269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.055269 (E_RNA) where: Base-Base interactions energy: -409.579 where: short stacking energy: -181.300 Base-Backbone interact. energy: -0.960 local terms energy: -175.516825 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -36.170 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -52.223 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -551.710301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.710301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.886144 (E_RNA) where: Base-Base interactions energy: -385.172 where: short stacking energy: -165.495 Base-Backbone interact. energy: -0.196 local terms energy: -166.517927 where: bonds (distance) C4'-P energy: -32.378 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -46.236 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: 8, replica: 3 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -471.467978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.467978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.547458 (E_RNA) where: Base-Base interactions energy: -329.999 where: short stacking energy: -140.621 Base-Backbone interact. energy: -0.161 local terms energy: -141.387123 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -39.764 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: 2 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -418.035853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.035853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.309606 (E_RNA) where: Base-Base interactions energy: -283.646 where: short stacking energy: -111.672 Base-Backbone interact. energy: 1.415 local terms energy: -136.079001 where: bonds (distance) C4'-P energy: -29.701 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -28.047 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -298.438978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.438978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.504504 (E_RNA) where: Base-Base interactions energy: -174.767 where: short stacking energy: -83.304 Base-Backbone interact. energy: -0.800 local terms energy: -122.937417 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -35.707 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -15.037 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: 382 Temperature: 0.900000 Total energy: -639.757867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.757867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.913662 (E_RNA) where: Base-Base interactions energy: -449.965 where: short stacking energy: -199.040 Base-Backbone interact. energy: -0.573 local terms energy: -189.375750 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -34.900 flat angles C4'-P-C4' energy: -41.007 flat angles P-C4'-P energy: -28.338 tors. eta vs tors. theta energy: -56.097 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -612.584827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.584827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.737583 (E_RNA) where: Base-Base interactions energy: -426.631 where: short stacking energy: -191.150 Base-Backbone interact. energy: -0.014 local terms energy: -186.092063 where: bonds (distance) C4'-P energy: -36.430 bonds (distance) P-C4' energy: -33.389 flat angles C4'-P-C4' energy: -36.353 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -54.344 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -613.142808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.142808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.175735 (E_RNA) where: Base-Base interactions energy: -429.465 where: short stacking energy: -192.015 Base-Backbone interact. energy: -0.388 local terms energy: -183.322527 where: bonds (distance) C4'-P energy: -34.008 bonds (distance) P-C4' energy: -33.265 flat angles C4'-P-C4' energy: -37.576 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -52.092 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -596.849582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.849582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.071601 (E_RNA) where: Base-Base interactions energy: -424.293 where: short stacking energy: -181.789 Base-Backbone interact. energy: -0.205 local terms energy: -172.573717 where: bonds (distance) C4'-P energy: -33.904 bonds (distance) P-C4' energy: -31.782 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -52.608 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -586.610466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.610466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.662828 (E_RNA) where: Base-Base interactions energy: -420.960 where: short stacking energy: -186.155 Base-Backbone interact. energy: 0.985 local terms energy: -166.687615 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -38.751 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -50.831 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: 382 Temperature: 1.150000 Total energy: -583.982074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.982074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.064351 (E_RNA) where: Base-Base interactions energy: -405.373 where: short stacking energy: -182.712 Base-Backbone interact. energy: -0.109 local terms energy: -178.582240 where: bonds (distance) C4'-P energy: -35.286 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -38.782 flat angles P-C4'-P energy: -28.562 tors. eta vs tors. theta energy: -45.407 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: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -560.734539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.734539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.820490 (E_RNA) where: Base-Base interactions energy: -388.285 where: short stacking energy: -176.432 Base-Backbone interact. energy: -0.693 local terms energy: -171.842711 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -33.284 flat angles C4'-P-C4' energy: -36.642 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -51.093 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: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -488.021689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.021689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.879091 (E_RNA) where: Base-Base interactions energy: -332.564 where: short stacking energy: -145.394 Base-Backbone interact. energy: 1.544 local terms energy: -157.858344 where: bonds (distance) C4'-P energy: -34.461 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -41.115 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -435.736689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.736689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.929344 (E_RNA) where: Base-Base interactions energy: -303.488 where: short stacking energy: -126.307 Base-Backbone interact. energy: -0.439 local terms energy: -132.002387 where: bonds (distance) C4'-P energy: -34.371 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -28.332 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: 5 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -325.783566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.783566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.600633 (E_RNA) where: Base-Base interactions energy: -197.995 where: short stacking energy: -95.136 Base-Backbone interact. energy: 0.229 local terms energy: -128.834314 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -31.813 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -637.461564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.461564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.655392 (E_RNA) where: Base-Base interactions energy: -438.614 where: short stacking energy: -199.444 Base-Backbone interact. energy: -0.077 local terms energy: -198.964409 where: bonds (distance) C4'-P energy: -38.734 bonds (distance) P-C4' energy: -39.983 flat angles C4'-P-C4' energy: -37.408 flat angles P-C4'-P energy: -28.597 tors. eta vs tors. theta energy: -54.243 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -610.813332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.813332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.004278 (E_RNA) where: Base-Base interactions energy: -430.602 where: short stacking energy: -189.361 Base-Backbone interact. energy: -1.114 local terms energy: -179.288223 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -32.429 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -54.602 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: 383 Temperature: 1.000000 Total energy: -609.781938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.781938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.027039 (E_RNA) where: Base-Base interactions energy: -439.536 where: short stacking energy: -195.397 Base-Backbone interact. energy: -0.194 local terms energy: -170.296845 where: bonds (distance) C4'-P energy: -33.978 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -54.663 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -590.410312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.410312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.427912 (E_RNA) where: Base-Base interactions energy: -407.583 where: short stacking energy: -173.011 Base-Backbone interact. energy: -1.500 local terms energy: -181.344973 where: bonds (distance) C4'-P energy: -32.165 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -41.093 flat angles P-C4'-P energy: -28.733 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -586.221097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.221097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.268727 (E_RNA) where: Base-Base interactions energy: -403.903 where: short stacking energy: -182.952 Base-Backbone interact. energy: -0.602 local terms energy: -181.764624 where: bonds (distance) C4'-P energy: -30.008 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -41.751 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -50.879 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: 383 Temperature: 1.150000 Total energy: -584.356109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.356109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.543092 (E_RNA) where: Base-Base interactions energy: -412.640 where: short stacking energy: -180.506 Base-Backbone interact. energy: 0.355 local terms energy: -172.258305 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -40.403 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -51.130 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: 6 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -560.494883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.494883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.546852 (E_RNA) where: Base-Base interactions energy: -384.510 where: short stacking energy: -173.108 Base-Backbone interact. energy: -0.043 local terms energy: -175.993827 where: bonds (distance) C4'-P energy: -31.142 bonds (distance) P-C4' energy: -37.991 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -47.355 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -471.883466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.883466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.095462 (E_RNA) where: Base-Base interactions energy: -319.724 where: short stacking energy: -142.271 Base-Backbone interact. energy: -0.424 local terms energy: -151.947104 where: bonds (distance) C4'-P energy: -32.563 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -38.984 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: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -451.376896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.376896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.499775 (E_RNA) where: Base-Base interactions energy: -313.383 where: short stacking energy: -141.934 Base-Backbone interact. energy: -0.722 local terms energy: -137.394269 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -38.401 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -36.364 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: 5 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -330.917272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.917272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.620467 (E_RNA) where: Base-Base interactions energy: -202.334 where: short stacking energy: -93.546 Base-Backbone interact. energy: 0.411 local terms energy: -129.697298 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -29.221 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -639.940563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.940563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.008941 (E_RNA) where: Base-Base interactions energy: -453.751 where: short stacking energy: -193.842 Base-Backbone interact. energy: -0.112 local terms energy: -186.146061 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -35.214 flat angles C4'-P-C4' energy: -38.702 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -55.466 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: 4 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -617.025328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.025328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.141341 (E_RNA) where: Base-Base interactions energy: -436.361 where: short stacking energy: -189.582 Base-Backbone interact. energy: -0.514 local terms energy: -180.265566 where: bonds (distance) C4'-P energy: -35.203 bonds (distance) P-C4' energy: -33.628 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -28.480 tors. eta vs tors. theta energy: -51.385 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -605.481708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.481708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.520290 (E_RNA) where: Base-Base interactions energy: -432.278 where: short stacking energy: -183.812 Base-Backbone interact. energy: -0.107 local terms energy: -173.135786 where: bonds (distance) C4'-P energy: -30.042 bonds (distance) P-C4' energy: -32.424 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -55.596 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: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -592.511681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.511681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.728315 (E_RNA) where: Base-Base interactions energy: -418.122 where: short stacking energy: -180.407 Base-Backbone interact. energy: -1.375 local terms energy: -173.231084 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -33.886 flat angles C4'-P-C4' energy: -37.439 flat angles P-C4'-P energy: -30.009 tors. eta vs tors. theta energy: -46.315 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -603.500506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.500506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.613974 (E_RNA) where: Base-Base interactions energy: -421.212 where: short stacking energy: -186.182 Base-Backbone interact. energy: -0.004 local terms energy: -182.397581 where: bonds (distance) C4'-P energy: -33.099 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -37.776 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -56.314 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: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -587.338001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.338001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.608438 (E_RNA) where: Base-Base interactions energy: -421.360 where: short stacking energy: -190.611 Base-Backbone interact. energy: -0.005 local terms energy: -166.243222 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -36.492 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -51.793 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -565.693437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.693437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.730474 (E_RNA) where: Base-Base interactions energy: -398.665 where: short stacking energy: -174.215 Base-Backbone interact. energy: -0.307 local terms energy: -166.758468 where: bonds (distance) C4'-P energy: -31.282 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -465.902443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.902443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.043867 (E_RNA) where: Base-Base interactions energy: -319.198 where: short stacking energy: -144.462 Base-Backbone interact. energy: -0.318 local terms energy: -146.527962 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -39.398 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: 5 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -360.223942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.223942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.236945 (E_RNA) where: Base-Base interactions energy: -227.406 where: short stacking energy: -109.794 Base-Backbone interact. energy: -1.035 local terms energy: -131.795690 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -34.337 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -25.057 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -449.206277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.206277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.269636 (E_RNA) where: Base-Base interactions energy: -312.580 where: short stacking energy: -122.495 Base-Backbone interact. energy: -0.469 local terms energy: -136.221064 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -34.760 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: 9 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -630.887776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.887776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.944945 (E_RNA) where: Base-Base interactions energy: -441.762 where: short stacking energy: -193.808 Base-Backbone interact. energy: -0.032 local terms energy: -189.151570 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -38.028 flat angles C4'-P-C4' energy: -38.815 flat angles P-C4'-P energy: -31.929 tors. eta vs tors. theta energy: -50.228 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: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -622.777371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.777371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.900953 (E_RNA) where: Base-Base interactions energy: -448.524 where: short stacking energy: -199.634 Base-Backbone interact. energy: -0.278 local terms energy: -174.098643 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -33.393 flat angles C4'-P-C4' energy: -36.224 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -57.964 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -628.850269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.850269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.997722 (E_RNA) where: Base-Base interactions energy: -440.674 where: short stacking energy: -194.351 Base-Backbone interact. energy: -0.537 local terms energy: -187.786153 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -35.946 flat angles C4'-P-C4' energy: -39.754 flat angles P-C4'-P energy: -28.473 tors. eta vs tors. theta energy: -55.961 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: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -617.276879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.276879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.414141 (E_RNA) where: Base-Base interactions energy: -430.755 where: short stacking energy: -190.168 Base-Backbone interact. energy: -0.267 local terms energy: -186.392096 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -34.074 flat angles C4'-P-C4' energy: -41.090 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -53.539 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: 8 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -571.904495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.904495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.239006 (E_RNA) where: Base-Base interactions energy: -404.327 where: short stacking energy: -174.277 Base-Backbone interact. energy: -0.091 local terms energy: -167.820935 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -54.186 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -583.674077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.674077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.788570 (E_RNA) where: Base-Base interactions energy: -417.397 where: short stacking energy: -178.957 Base-Backbone interact. energy: -0.556 local terms energy: -165.834736 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -34.808 flat angles C4'-P-C4' energy: -39.053 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -47.313 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: 6 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -516.302346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.302346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.466304 (E_RNA) where: Base-Base interactions energy: -376.093 where: short stacking energy: -165.486 Base-Backbone interact. energy: -1.235 local terms energy: -139.138596 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -45.403 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -463.424892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.424892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.488072 (E_RNA) where: Base-Base interactions energy: -318.228 where: short stacking energy: -144.102 Base-Backbone interact. energy: -1.153 local terms energy: -144.107343 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -37.737 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -349.229375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.229375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.415025 (E_RNA) where: Base-Base interactions energy: -227.880 where: short stacking energy: -106.043 Base-Backbone interact. energy: -0.448 local terms energy: -121.086554 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -25.016 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: 2 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -403.571314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.571314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.816634 (E_RNA) where: Base-Base interactions energy: -281.460 where: short stacking energy: -126.077 Base-Backbone interact. energy: -3.519 local terms energy: -118.837717 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -17.926 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -27.189 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -623.605970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.605970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.634690 (E_RNA) where: Base-Base interactions energy: -438.932 where: short stacking energy: -197.548 Base-Backbone interact. energy: -0.877 local terms energy: -183.825123 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -36.048 flat angles C4'-P-C4' energy: -37.972 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -53.795 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -618.017195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.017195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.050769 (E_RNA) where: Base-Base interactions energy: -431.540 where: short stacking energy: -199.190 Base-Backbone interact. energy: 0.222 local terms energy: -186.733217 where: bonds (distance) C4'-P energy: -32.016 bonds (distance) P-C4' energy: -35.277 flat angles C4'-P-C4' energy: -37.076 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -55.809 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: 386 Temperature: 1.000000 Total energy: -614.560866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.560866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.724240 (E_RNA) where: Base-Base interactions energy: -436.530 where: short stacking energy: -193.915 Base-Backbone interact. energy: -0.318 local terms energy: -177.875675 where: bonds (distance) C4'-P energy: -33.142 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -39.587 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -50.265 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: 7 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -599.530380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.530380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.566867 (E_RNA) where: Base-Base interactions energy: -426.225 where: short stacking energy: -196.507 Base-Backbone interact. energy: -0.320 local terms energy: -173.022155 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -34.122 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -54.076 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: 8 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -586.513061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.513061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.628417 (E_RNA) where: Base-Base interactions energy: -413.353 where: short stacking energy: -178.754 Base-Backbone interact. energy: -1.287 local terms energy: -171.988674 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -39.842 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -52.707 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: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -593.186706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.186706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.216566 (E_RNA) where: Base-Base interactions energy: -414.386 where: short stacking energy: -181.384 Base-Backbone interact. energy: -0.035 local terms energy: -178.795397 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -33.305 flat angles C4'-P-C4' energy: -42.079 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: -54.668 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: 3 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -485.737046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.737046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.761160 (E_RNA) where: Base-Base interactions energy: -334.843 where: short stacking energy: -150.427 Base-Backbone interact. energy: -1.343 local terms energy: -149.575399 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -34.183 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -38.423 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: 6 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -524.280050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.280050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.437590 (E_RNA) where: Base-Base interactions energy: -367.375 where: short stacking energy: -161.863 Base-Backbone interact. energy: -1.474 local terms energy: -155.588455 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -43.876 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -491.893237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.893237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.350477 (E_RNA) where: Base-Base interactions energy: -338.757 where: short stacking energy: -164.466 Base-Backbone interact. energy: 0.957 local terms energy: -154.550384 where: bonds (distance) C4'-P energy: -30.467 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -35.646 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -47.023 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: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -311.901019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.901019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.158425 (E_RNA) where: Base-Base interactions energy: -195.712 where: short stacking energy: -84.210 Base-Backbone interact. energy: 0.216 local terms energy: -116.662070 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -15.484 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: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -627.447759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.447759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.548225 (E_RNA) where: Base-Base interactions energy: -443.822 where: short stacking energy: -194.255 Base-Backbone interact. energy: -0.650 local terms energy: -183.075823 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -39.104 flat angles C4'-P-C4' energy: -38.079 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -54.037 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -620.086662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.086662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.178072 (E_RNA) where: Base-Base interactions energy: -433.012 where: short stacking energy: -198.409 Base-Backbone interact. energy: -0.197 local terms energy: -186.969366 where: bonds (distance) C4'-P energy: -34.240 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -41.006 flat angles P-C4'-P energy: -27.932 tors. eta vs tors. theta energy: -57.910 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: 387 Temperature: 1.000000 Total energy: -616.565491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.565491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.305962 (E_RNA) where: Base-Base interactions energy: -428.661 where: short stacking energy: -193.351 Base-Backbone interact. energy: -0.221 local terms energy: -188.423258 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -39.142 flat angles C4'-P-C4' energy: -40.102 flat angles P-C4'-P energy: -29.161 tors. eta vs tors. theta energy: -52.639 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -598.221318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.221318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.345066 (E_RNA) where: Base-Base interactions energy: -418.561 where: short stacking energy: -184.760 Base-Backbone interact. energy: -0.557 local terms energy: -179.227155 where: bonds (distance) C4'-P energy: -31.768 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -35.599 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -54.422 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -585.953490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.953490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.982719 (E_RNA) where: Base-Base interactions energy: -419.641 where: short stacking energy: -178.082 Base-Backbone interact. energy: -0.217 local terms energy: -166.124869 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -36.513 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -50.723 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: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -577.561599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.561599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.097871 (E_RNA) where: Base-Base interactions energy: -404.256 where: short stacking energy: -187.434 Base-Backbone interact. energy: -1.260 local terms energy: -172.581423 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -53.614 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -473.402298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.402298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.466681 (E_RNA) where: Base-Base interactions energy: -317.827 where: short stacking energy: -145.685 Base-Backbone interact. energy: -0.342 local terms energy: -155.297052 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -34.561 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -486.284448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.284448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.336059 (E_RNA) where: Base-Base interactions energy: -339.679 where: short stacking energy: -141.492 Base-Backbone interact. energy: -0.284 local terms energy: -146.373224 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -35.271 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: 6 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -492.872742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.872742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.960139 (E_RNA) where: Base-Base interactions energy: -345.601 where: short stacking energy: -145.823 Base-Backbone interact. energy: 0.879 local terms energy: -148.237394 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -43.371 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: 387 Temperature: 1.350000 Total energy: -328.239316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.239316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.813359 (E_RNA) where: Base-Base interactions energy: -201.432 where: short stacking energy: -110.516 Base-Backbone interact. energy: -0.136 local terms energy: -127.245928 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -25.823 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: 1, replica: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -629.776895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.776895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.909990 (E_RNA) where: Base-Base interactions energy: -438.136 where: short stacking energy: -182.633 Base-Backbone interact. energy: -0.117 local terms energy: -191.656779 where: bonds (distance) C4'-P energy: -37.345 bonds (distance) P-C4' energy: -40.756 flat angles C4'-P-C4' energy: -37.085 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -56.293 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -630.814737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.814737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.878527 (E_RNA) where: Base-Base interactions energy: -441.605 where: short stacking energy: -202.287 Base-Backbone interact. energy: -0.251 local terms energy: -189.022423 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -41.633 flat angles P-C4'-P energy: -31.389 tors. eta vs tors. theta energy: -55.006 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -607.429307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.429307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.445503 (E_RNA) where: Base-Base interactions energy: -423.289 where: short stacking energy: -193.780 Base-Backbone interact. energy: -0.961 local terms energy: -183.195078 where: bonds (distance) C4'-P energy: -30.770 bonds (distance) P-C4' energy: -34.620 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -31.244 tors. eta vs tors. theta energy: -53.779 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: 388 Temperature: 1.050000 Total energy: -598.731026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.731026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.813658 (E_RNA) where: Base-Base interactions energy: -421.863 where: short stacking energy: -183.702 Base-Backbone interact. energy: -0.021 local terms energy: -176.929789 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -35.398 flat angles P-C4'-P energy: -30.091 tors. eta vs tors. theta energy: -52.932 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: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -593.806705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.806705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.928487 (E_RNA) where: Base-Base interactions energy: -425.086 where: short stacking energy: -177.887 Base-Backbone interact. energy: -0.082 local terms energy: -168.760848 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -35.737 flat angles C4'-P-C4' energy: -35.807 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -53.918 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -570.211381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.211381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.493288 (E_RNA) where: Base-Base interactions energy: -405.675 where: short stacking energy: -162.271 Base-Backbone interact. energy: -0.121 local terms energy: -164.696555 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -34.732 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -461.940948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.940948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.952215 (E_RNA) where: Base-Base interactions energy: -321.872 where: short stacking energy: -153.403 Base-Backbone interact. energy: -1.995 local terms energy: -138.086081 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -41.904 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: 2 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -505.620181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.620181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.931146 (E_RNA) where: Base-Base interactions energy: -353.846 where: short stacking energy: -155.903 Base-Backbone interact. energy: 1.026 local terms energy: -153.110853 where: bonds (distance) C4'-P energy: -35.726 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -41.350 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: 6 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -484.967775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.967775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.692709 (E_RNA) where: Base-Base interactions energy: -344.650 where: short stacking energy: -154.085 Base-Backbone interact. energy: -0.987 local terms energy: -140.055933 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -45.216 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: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -307.538590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.538590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.081498 (E_RNA) where: Base-Base interactions energy: -194.280 where: short stacking energy: -105.807 Base-Backbone interact. energy: -0.817 local terms energy: -112.984928 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -35.133 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -15.129 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: 1 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -639.790328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.790328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.838823 (E_RNA) where: Base-Base interactions energy: -449.465 where: short stacking energy: -205.123 Base-Backbone interact. energy: -0.017 local terms energy: -190.356585 where: bonds (distance) C4'-P energy: -37.050 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -39.662 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -56.974 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: 9 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -615.049338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.049338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.049338 (E_RNA) where: Base-Base interactions energy: -441.269 where: short stacking energy: -190.668 Base-Backbone interact. energy: -0.009 local terms energy: -173.771473 where: bonds (distance) C4'-P energy: -34.442 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -52.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -602.485088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.485088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.542338 (E_RNA) where: Base-Base interactions energy: -416.222 where: short stacking energy: -177.318 Base-Backbone interact. energy: -0.107 local terms energy: -186.212942 where: bonds (distance) C4'-P energy: -34.514 bonds (distance) P-C4' energy: -34.271 flat angles C4'-P-C4' energy: -39.256 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -52.750 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -594.218362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.218362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.407246 (E_RNA) where: Base-Base interactions energy: -427.440 where: short stacking energy: -191.746 Base-Backbone interact. energy: -0.458 local terms energy: -166.509976 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -32.938 flat angles C4'-P-C4' energy: -36.898 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -49.866 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: 389 Temperature: 1.100000 Total energy: -586.408982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.408982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.603198 (E_RNA) where: Base-Base interactions energy: -416.964 where: short stacking energy: -189.943 Base-Backbone interact. energy: -0.013 local terms energy: -169.625540 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -36.001 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -52.755 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: 389 Temperature: 1.150000 Total energy: -582.990665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.990665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.352793 (E_RNA) where: Base-Base interactions energy: -414.710 where: short stacking energy: -171.537 Base-Backbone interact. energy: -0.348 local terms energy: -168.294359 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -29.901 tors. eta vs tors. theta energy: -52.258 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: 3 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -490.281585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.281585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.422720 (E_RNA) where: Base-Base interactions energy: -337.326 where: short stacking energy: -148.880 Base-Backbone interact. energy: -0.319 local terms energy: -152.777654 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -36.808 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -508.665221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.665221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.686209 (E_RNA) where: Base-Base interactions energy: -356.845 where: short stacking energy: -161.938 Base-Backbone interact. energy: -0.202 local terms energy: -151.638468 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -490.423065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.423065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.879782 (E_RNA) where: Base-Base interactions energy: -357.157 where: short stacking energy: -149.199 Base-Backbone interact. energy: -0.586 local terms energy: -133.136988 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -35.264 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: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -312.247994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.247994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.601861 (E_RNA) where: Base-Base interactions energy: -196.101 where: short stacking energy: -87.307 Base-Backbone interact. energy: 0.051 local terms energy: -116.551478 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -17.008 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -625.560698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.560698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.594745 (E_RNA) where: Base-Base interactions energy: -440.225 where: short stacking energy: -195.052 Base-Backbone interact. energy: 0.004 local terms energy: -185.374120 where: bonds (distance) C4'-P energy: -34.194 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -36.698 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -56.747 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -628.188363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.188363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.263391 (E_RNA) where: Base-Base interactions energy: -441.972 where: short stacking energy: -199.531 Base-Backbone interact. energy: -1.115 local terms energy: -185.177283 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -32.594 flat angles C4'-P-C4' energy: -38.592 flat angles P-C4'-P energy: -31.786 tors. eta vs tors. theta energy: -54.391 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -620.401968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.401968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.425360 (E_RNA) where: Base-Base interactions energy: -432.571 where: short stacking energy: -192.435 Base-Backbone interact. energy: -0.925 local terms energy: -186.929348 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -33.073 flat angles C4'-P-C4' energy: -38.345 flat angles P-C4'-P energy: -32.024 tors. eta vs tors. theta energy: -54.689 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: 390 Temperature: 1.050000 Total energy: -597.014694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.014694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.250043 (E_RNA) where: Base-Base interactions energy: -417.095 where: short stacking energy: -181.235 Base-Backbone interact. energy: -0.372 local terms energy: -179.783319 where: bonds (distance) C4'-P energy: -30.279 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -36.112 flat angles P-C4'-P energy: -30.767 tors. eta vs tors. theta energy: -49.126 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: 10 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -592.407134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.407134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.485895 (E_RNA) where: Base-Base interactions energy: -415.001 where: short stacking energy: -182.482 Base-Backbone interact. energy: -0.626 local terms energy: -176.858252 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -37.794 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -52.901 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: 390 Temperature: 1.150000 Total energy: -592.368832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.368832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.497540 (E_RNA) where: Base-Base interactions energy: -408.079 where: short stacking energy: -181.081 Base-Backbone interact. energy: 0.380 local terms energy: -184.798968 where: bonds (distance) C4'-P energy: -35.397 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -36.115 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -55.566 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: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -514.341687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.341687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.421841 (E_RNA) where: Base-Base interactions energy: -361.863 where: short stacking energy: -166.474 Base-Backbone interact. energy: -0.273 local terms energy: -152.286073 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -48.993 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: 3 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -469.036103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.036103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.124927 (E_RNA) where: Base-Base interactions energy: -324.905 where: short stacking energy: -151.335 Base-Backbone interact. energy: -0.117 local terms energy: -144.102567 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -37.379 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: 6 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -481.097044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.097044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.260563 (E_RNA) where: Base-Base interactions energy: -337.158 where: short stacking energy: -142.005 Base-Backbone interact. energy: -2.181 local terms energy: -141.921738 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -37.070 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: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -311.959339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.959339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.220127 (E_RNA) where: Base-Base interactions energy: -211.906 where: short stacking energy: -93.587 Base-Backbone interact. energy: -0.728 local terms energy: -99.586015 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -7.019 tors. eta vs tors. theta energy: -10.716 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: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -611.221500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.221500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.265581 (E_RNA) where: Base-Base interactions energy: -432.295 where: short stacking energy: -182.528 Base-Backbone interact. energy: -0.329 local terms energy: -178.641119 where: bonds (distance) C4'-P energy: -34.603 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -39.333 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -51.580 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -633.869797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.869797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.020478 (E_RNA) where: Base-Base interactions energy: -439.098 where: short stacking energy: -197.770 Base-Backbone interact. energy: -0.340 local terms energy: -194.582518 where: bonds (distance) C4'-P energy: -35.242 bonds (distance) P-C4' energy: -33.799 flat angles C4'-P-C4' energy: -39.843 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -58.200 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: 391 Temperature: 1.000000 Total energy: -614.853189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.853189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.861982 (E_RNA) where: Base-Base interactions energy: -433.495 where: short stacking energy: -184.509 Base-Backbone interact. energy: -0.001 local terms energy: -181.366460 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -37.198 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -54.840 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: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -609.385834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.385834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.474470 (E_RNA) where: Base-Base interactions energy: -434.526 where: short stacking energy: -192.617 Base-Backbone interact. energy: -0.239 local terms energy: -174.709281 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -34.761 flat angles C4'-P-C4' energy: -35.818 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -56.249 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -591.889270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.889270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.889270 (E_RNA) where: Base-Base interactions energy: -426.242 where: short stacking energy: -183.045 Base-Backbone interact. energy: 0.380 local terms energy: -166.027184 where: bonds (distance) C4'-P energy: -30.406 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -35.250 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -45.713 Dist. restrs. and SS energy: -0.000 (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: 391 Temperature: 1.150000 Total energy: -582.390244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.390244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.449094 (E_RNA) where: Base-Base interactions energy: -419.434 where: short stacking energy: -186.072 Base-Backbone interact. energy: -0.058 local terms energy: -162.957261 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -37.563 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -52.027 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: 2 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -514.071799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.071799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.133089 (E_RNA) where: Base-Base interactions energy: -353.781 where: short stacking energy: -152.658 Base-Backbone interact. energy: -0.776 local terms energy: -159.576355 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -33.062 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -28.659 tors. eta vs tors. theta energy: -45.693 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: 6 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -497.202870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.202870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.415388 (E_RNA) where: Base-Base interactions energy: -353.988 where: short stacking energy: -160.791 Base-Backbone interact. energy: -0.378 local terms energy: -143.049146 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -43.293 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -424.923799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.923799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.270848 (E_RNA) where: Base-Base interactions energy: -282.106 where: short stacking energy: -135.059 Base-Backbone interact. energy: -0.793 local terms energy: -142.372318 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -34.078 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: 391 Temperature: 1.350000 Total energy: -330.418820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.418820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.272028 (E_RNA) where: Base-Base interactions energy: -219.486 where: short stacking energy: -100.570 Base-Backbone interact. energy: -0.622 local terms energy: -111.164063 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -8.657 tors. eta vs tors. theta energy: -24.654 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -625.046807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.046807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.076171 (E_RNA) where: Base-Base interactions energy: -436.113 where: short stacking energy: -193.580 Base-Backbone interact. energy: -1.880 local terms energy: -187.082664 where: bonds (distance) C4'-P energy: -33.248 bonds (distance) P-C4' energy: -35.252 flat angles C4'-P-C4' energy: -38.559 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -52.912 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -618.201073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.201073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.588192 (E_RNA) where: Base-Base interactions energy: -429.877 where: short stacking energy: -190.482 Base-Backbone interact. energy: -0.088 local terms energy: -188.623267 where: bonds (distance) C4'-P energy: -35.721 bonds (distance) P-C4' energy: -35.102 flat angles C4'-P-C4' energy: -39.285 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -51.982 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -617.181405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.181405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.290325 (E_RNA) where: Base-Base interactions energy: -434.131 where: short stacking energy: -205.006 Base-Backbone interact. energy: -0.897 local terms energy: -182.262479 where: bonds (distance) C4'-P energy: -35.055 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -36.635 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -52.434 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: 7 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -597.662107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.662107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.706454 (E_RNA) where: Base-Base interactions energy: -414.155 where: short stacking energy: -179.115 Base-Backbone interact. energy: -0.994 local terms energy: -182.556858 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -33.382 flat angles C4'-P-C4' energy: -37.060 flat angles P-C4'-P energy: -30.610 tors. eta vs tors. theta energy: -54.495 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: 5, replica: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -597.950261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.950261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.183137 (E_RNA) where: Base-Base interactions energy: -424.104 where: short stacking energy: -189.719 Base-Backbone interact. energy: -0.307 local terms energy: -173.771230 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -33.811 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -50.361 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: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -586.549995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.549995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.669363 (E_RNA) where: Base-Base interactions energy: -417.705 where: short stacking energy: -188.184 Base-Backbone interact. energy: -2.081 local terms energy: -166.883309 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -36.468 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -54.317 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -541.633298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.633298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.310347 (E_RNA) where: Base-Base interactions energy: -379.659 where: short stacking energy: -168.461 Base-Backbone interact. energy: -0.678 local terms energy: -161.973097 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -38.456 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -46.442 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -462.364567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.364567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.386985 (E_RNA) where: Base-Base interactions energy: -331.834 where: short stacking energy: -139.519 Base-Backbone interact. energy: -1.372 local terms energy: -129.181392 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -30.538 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: 3 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -442.253817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.253817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.301855 (E_RNA) where: Base-Base interactions energy: -298.166 where: short stacking energy: -131.766 Base-Backbone interact. energy: -0.446 local terms energy: -143.689182 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -33.390 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: 392 Temperature: 1.350000 Total energy: -310.733205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.733205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.839281 (E_RNA) where: Base-Base interactions energy: -195.882 where: short stacking energy: -97.759 Base-Backbone interact. energy: -0.902 local terms energy: -114.054780 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -18.604 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: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -635.783063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.783063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.818212 (E_RNA) where: Base-Base interactions energy: -444.295 where: short stacking energy: -193.716 Base-Backbone interact. energy: -0.031 local terms energy: -191.492024 where: bonds (distance) C4'-P energy: -32.744 bonds (distance) P-C4' energy: -33.980 flat angles C4'-P-C4' energy: -42.027 flat angles P-C4'-P energy: -28.924 tors. eta vs tors. theta energy: -53.817 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -617.579860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.579860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.604841 (E_RNA) where: Base-Base interactions energy: -443.646 where: short stacking energy: -193.732 Base-Backbone interact. energy: -0.022 local terms energy: -173.937241 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -37.288 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -54.172 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: 393 Temperature: 1.000000 Total energy: -614.258084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.258084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.366308 (E_RNA) where: Base-Base interactions energy: -431.760 where: short stacking energy: -192.531 Base-Backbone interact. energy: -0.502 local terms energy: -182.104116 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -33.340 flat angles C4'-P-C4' energy: -39.426 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -55.228 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: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -599.811682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.811682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.084726 (E_RNA) where: Base-Base interactions energy: -410.752 where: short stacking energy: -171.573 Base-Backbone interact. energy: 0.163 local terms energy: -189.495932 where: bonds (distance) C4'-P energy: -33.389 bonds (distance) P-C4' energy: -36.975 flat angles C4'-P-C4' energy: -37.100 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -54.607 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -588.599577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.599577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.141731 (E_RNA) where: Base-Base interactions energy: -421.160 where: short stacking energy: -181.714 Base-Backbone interact. energy: 3.601 local terms energy: -171.583007 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -55.349 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -568.085224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.085224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.554732 (E_RNA) where: Base-Base interactions energy: -405.743 where: short stacking energy: -180.522 Base-Backbone interact. energy: -0.395 local terms energy: -162.416838 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -54.096 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -514.857269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.857269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.004696 (E_RNA) where: Base-Base interactions energy: -367.024 where: short stacking energy: -155.184 Base-Backbone interact. energy: -1.621 local terms energy: -146.359618 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -41.642 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: 6 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -521.175542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.175542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.274189 (E_RNA) where: Base-Base interactions energy: -361.570 where: short stacking energy: -165.006 Base-Backbone interact. energy: -1.349 local terms energy: -158.355619 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -35.216 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -44.083 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: 3 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -434.566363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.566363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.741509 (E_RNA) where: Base-Base interactions energy: -311.981 where: short stacking energy: -132.990 Base-Backbone interact. energy: -2.111 local terms energy: -120.648944 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -31.106 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: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -310.540214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.540214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.655870 (E_RNA) where: Base-Base interactions energy: -197.270 where: short stacking energy: -79.656 Base-Backbone interact. energy: -0.501 local terms energy: -112.884590 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -15.837 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: 9 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -638.517774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.517774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.547613 (E_RNA) where: Base-Base interactions energy: -447.283 where: short stacking energy: -196.139 Base-Backbone interact. energy: -0.576 local terms energy: -190.688134 where: bonds (distance) C4'-P energy: -32.645 bonds (distance) P-C4' energy: -38.559 flat angles C4'-P-C4' energy: -38.077 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -55.732 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: 394 Temperature: 0.950000 Total energy: -629.176500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.176500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.322043 (E_RNA) where: Base-Base interactions energy: -440.491 where: short stacking energy: -194.428 Base-Backbone interact. energy: -0.523 local terms energy: -188.308174 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -43.082 flat angles P-C4'-P energy: -29.770 tors. eta vs tors. theta energy: -55.503 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: 394 Temperature: 1.000000 Total energy: -609.367202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.367202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.367202 (E_RNA) where: Base-Base interactions energy: -434.718 where: short stacking energy: -192.475 Base-Backbone interact. energy: -0.513 local terms energy: -174.136359 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -34.525 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -51.966 Dist. restrs. and SS energy: 0.000 (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: 394 Temperature: 1.050000 Total energy: -596.982785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.982785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.036202 (E_RNA) where: Base-Base interactions energy: -414.701 where: short stacking energy: -181.175 Base-Backbone interact. energy: -0.963 local terms energy: -181.371963 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -34.220 flat angles C4'-P-C4' energy: -38.083 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -53.272 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -600.070356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.070356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.086911 (E_RNA) where: Base-Base interactions energy: -423.390 where: short stacking energy: -197.514 Base-Backbone interact. energy: -0.051 local terms energy: -176.645680 where: bonds (distance) C4'-P energy: -31.259 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -54.949 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -577.219652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.219652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.292570 (E_RNA) where: Base-Base interactions energy: -400.020 where: short stacking energy: -173.468 Base-Backbone interact. energy: -0.830 local terms energy: -176.442584 where: bonds (distance) C4'-P energy: -32.111 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -38.099 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -54.511 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -528.134488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.134488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.821343 (E_RNA) where: Base-Base interactions energy: -366.017 where: short stacking energy: -163.231 Base-Backbone interact. energy: -1.322 local terms energy: -161.482162 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -36.540 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -43.795 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: 6 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -515.014380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.014380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.109106 (E_RNA) where: Base-Base interactions energy: -360.683 where: short stacking energy: -153.097 Base-Backbone interact. energy: -0.139 local terms energy: -154.287091 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -46.036 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -431.900613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.900613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.181557 (E_RNA) where: Base-Base interactions energy: -299.624 where: short stacking energy: -124.379 Base-Backbone interact. energy: -0.768 local terms energy: -131.788865 where: bonds (distance) C4'-P energy: -31.388 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -30.221 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: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -316.360603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.360603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.560696 (E_RNA) where: Base-Base interactions energy: -210.206 where: short stacking energy: -106.362 Base-Backbone interact. energy: -0.690 local terms energy: -105.664797 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -16.382 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -637.739619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.739619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.104705 (E_RNA) where: Base-Base interactions energy: -446.458 where: short stacking energy: -198.312 Base-Backbone interact. energy: -0.074 local terms energy: -191.573106 where: bonds (distance) C4'-P energy: -36.645 bonds (distance) P-C4' energy: -35.563 flat angles C4'-P-C4' energy: -37.942 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -53.850 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: 2, replica: 1 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -618.962080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.962080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.107524 (E_RNA) where: Base-Base interactions energy: -429.518 where: short stacking energy: -190.507 Base-Backbone interact. energy: -0.318 local terms energy: -189.271410 where: bonds (distance) C4'-P energy: -36.881 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -37.353 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: -55.050 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: 4 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -617.006478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.006478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.037905 (E_RNA) where: Base-Base interactions energy: -434.154 where: short stacking energy: -186.824 Base-Backbone interact. energy: -0.616 local terms energy: -182.268432 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -37.704 flat angles C4'-P-C4' energy: -37.656 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -55.724 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -601.074459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.074459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.302099 (E_RNA) where: Base-Base interactions energy: -421.937 where: short stacking energy: -185.413 Base-Backbone interact. energy: -1.188 local terms energy: -178.177615 where: bonds (distance) C4'-P energy: -32.248 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -36.873 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -56.572 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: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -587.507062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.507062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.573396 (E_RNA) where: Base-Base interactions energy: -404.665 where: short stacking energy: -186.700 Base-Backbone interact. energy: -0.510 local terms energy: -182.397957 where: bonds (distance) C4'-P energy: -32.689 bonds (distance) P-C4' energy: -33.666 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -28.495 tors. eta vs tors. theta energy: -52.777 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -589.672587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.672587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.067141 (E_RNA) where: Base-Base interactions energy: -414.927 where: short stacking energy: -187.509 Base-Backbone interact. energy: -0.640 local terms energy: -174.500518 where: bonds (distance) C4'-P energy: -30.973 bonds (distance) P-C4' energy: -32.416 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -53.225 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: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -528.124655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.124655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.542978 (E_RNA) where: Base-Base interactions energy: -362.269 where: short stacking energy: -165.933 Base-Backbone interact. energy: -0.928 local terms energy: -165.345772 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -36.907 flat angles C4'-P-C4' energy: -36.423 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -46.597 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: 8, replica: 3 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -430.212945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.212945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.624004 (E_RNA) where: Base-Base interactions energy: -297.681 where: short stacking energy: -128.601 Base-Backbone interact. energy: -0.576 local terms energy: -132.366856 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -32.673 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -30.340 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -521.524676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.524676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.924075 (E_RNA) where: Base-Base interactions energy: -371.454 where: short stacking energy: -171.111 Base-Backbone interact. energy: -1.099 local terms energy: -149.370547 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -46.673 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: 10, replica: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -358.061141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.061141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.074967 (E_RNA) where: Base-Base interactions energy: -244.246 where: short stacking energy: -110.828 Base-Backbone interact. energy: 1.106 local terms energy: -117.934987 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -26.234 Dist. restrs. and SS energy: 3.014 (S_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: 396 Temperature: 0.900000 Total energy: -631.601850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.601850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.697160 (E_RNA) where: Base-Base interactions energy: -445.049 where: short stacking energy: -193.757 Base-Backbone interact. energy: -0.167 local terms energy: -186.480646 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -41.240 flat angles P-C4'-P energy: -31.632 tors. eta vs tors. theta energy: -55.485 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -618.217859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.217859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.337526 (E_RNA) where: Base-Base interactions energy: -431.016 where: short stacking energy: -188.984 Base-Backbone interact. energy: -0.625 local terms energy: -186.696718 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -37.135 flat angles C4'-P-C4' energy: -40.549 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -52.461 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -616.147849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.147849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.329054 (E_RNA) where: Base-Base interactions energy: -443.062 where: short stacking energy: -202.827 Base-Backbone interact. energy: -0.166 local terms energy: -173.100955 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -56.903 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: 4 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -606.233296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.233296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.233296 (E_RNA) where: Base-Base interactions energy: -431.223 where: short stacking energy: -187.638 Base-Backbone interact. energy: -0.992 local terms energy: -174.017839 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -32.288 flat angles C4'-P-C4' energy: -36.136 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -54.666 Dist. restrs. and SS energy: -0.000 (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: 396 Temperature: 1.100000 Total energy: -599.779789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.779789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.804773 (E_RNA) where: Base-Base interactions energy: -428.458 where: short stacking energy: -195.040 Base-Backbone interact. energy: -0.216 local terms energy: -171.131399 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -37.745 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -53.450 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -589.341305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.341305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.403906 (E_RNA) where: Base-Base interactions energy: -413.744 where: short stacking energy: -181.134 Base-Backbone interact. energy: -1.758 local terms energy: -173.901962 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -28.387 tors. eta vs tors. theta energy: -53.777 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: 396 Temperature: 1.200000 Total energy: -526.993368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.993368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.062262 (E_RNA) where: Base-Base interactions energy: -363.273 where: short stacking energy: -153.413 Base-Backbone interact. energy: -0.924 local terms energy: -162.865927 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -28.768 tors. eta vs tors. theta energy: -47.295 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: 3 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -451.798649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.798649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.077963 (E_RNA) where: Base-Base interactions energy: -316.216 where: short stacking energy: -140.646 Base-Backbone interact. energy: -1.056 local terms energy: -134.805984 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -35.736 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: 6 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -514.699452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.699452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.728094 (E_RNA) where: Base-Base interactions energy: -365.063 where: short stacking energy: -152.437 Base-Backbone interact. energy: -0.274 local terms energy: -149.391076 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -36.014 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -41.532 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: 396 Temperature: 1.350000 Total energy: -333.687949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.687949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.830489 (E_RNA) where: Base-Base interactions energy: -216.033 where: short stacking energy: -114.600 Base-Backbone interact. energy: 0.809 local terms energy: -118.606888 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -21.111 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: 9 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -623.698096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.698096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.749392 (E_RNA) where: Base-Base interactions energy: -429.332 where: short stacking energy: -199.864 Base-Backbone interact. energy: -0.732 local terms energy: -193.685282 where: bonds (distance) C4'-P energy: -36.176 bonds (distance) P-C4' energy: -34.135 flat angles C4'-P-C4' energy: -39.216 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -57.613 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: 8 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -627.382720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.382720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.394204 (E_RNA) where: Base-Base interactions energy: -437.285 where: short stacking energy: -197.789 Base-Backbone interact. energy: -0.035 local terms energy: -190.073955 where: bonds (distance) C4'-P energy: -33.681 bonds (distance) P-C4' energy: -33.419 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -32.147 tors. eta vs tors. theta energy: -54.987 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -613.751419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.751419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.787969 (E_RNA) where: Base-Base interactions energy: -433.674 where: short stacking energy: -192.721 Base-Backbone interact. energy: -1.580 local terms energy: -178.533747 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -39.482 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -54.013 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: 397 Temperature: 1.050000 Total energy: -607.603080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.603080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.788894 (E_RNA) where: Base-Base interactions energy: -420.336 where: short stacking energy: -190.139 Base-Backbone interact. energy: -0.150 local terms energy: -187.303140 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -34.249 flat angles C4'-P-C4' energy: -38.735 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -57.266 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -575.171434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.171434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.207232 (E_RNA) where: Base-Base interactions energy: -406.470 where: short stacking energy: -174.217 Base-Backbone interact. energy: -0.141 local terms energy: -168.595795 where: bonds (distance) C4'-P energy: -33.796 bonds (distance) P-C4' energy: -32.403 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -45.651 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: 10 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -579.536157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.536157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.019000 (E_RNA) where: Base-Base interactions energy: -416.131 where: short stacking energy: -179.735 Base-Backbone interact. energy: -1.124 local terms energy: -162.763991 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -50.080 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: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -559.285780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.285780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.404021 (E_RNA) where: Base-Base interactions energy: -393.397 where: short stacking energy: -177.438 Base-Backbone interact. energy: 1.589 local terms energy: -167.596056 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -39.072 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -51.037 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: 6 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -540.404160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.404160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.591762 (E_RNA) where: Base-Base interactions energy: -384.985 where: short stacking energy: -165.527 Base-Backbone interact. energy: -0.684 local terms energy: -154.923229 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -35.622 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -53.240 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -441.024033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.024033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.414047 (E_RNA) where: Base-Base interactions energy: -307.515 where: short stacking energy: -137.908 Base-Backbone interact. energy: -0.706 local terms energy: -133.193127 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -36.579 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: 10, replica: 5 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -314.210000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.210000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.531600 (E_RNA) where: Base-Base interactions energy: -184.082 where: short stacking energy: -97.539 Base-Backbone interact. energy: -0.485 local terms energy: -129.964360 where: bonds (distance) C4'-P energy: -31.329 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -18.029 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -635.558745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.558745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.693568 (E_RNA) where: Base-Base interactions energy: -444.968 where: short stacking energy: -203.153 Base-Backbone interact. energy: -0.247 local terms energy: -190.478534 where: bonds (distance) C4'-P energy: -31.346 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -41.429 flat angles P-C4'-P energy: -29.278 tors. eta vs tors. theta energy: -56.576 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: 9 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -608.683787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.683787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.011552 (E_RNA) where: Base-Base interactions energy: -417.223 where: short stacking energy: -191.361 Base-Backbone interact. energy: -1.148 local terms energy: -190.640494 where: bonds (distance) C4'-P energy: -32.217 bonds (distance) P-C4' energy: -37.292 flat angles C4'-P-C4' energy: -38.182 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -54.986 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: 3, replica: 4 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -604.458579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.458579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.564939 (E_RNA) where: Base-Base interactions energy: -430.804 where: short stacking energy: -187.083 Base-Backbone interact. energy: -0.174 local terms energy: -173.587160 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -34.133 flat angles C4'-P-C4' energy: -37.767 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -49.512 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: 1 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -606.258679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.258679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.258679 (E_RNA) where: Base-Base interactions energy: -420.827 where: short stacking energy: -180.827 Base-Backbone interact. energy: -0.803 local terms energy: -184.628614 where: bonds (distance) C4'-P energy: -31.979 bonds (distance) P-C4' energy: -36.341 flat angles C4'-P-C4' energy: -36.502 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -51.511 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: 5, replica: 10 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -598.264232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.264232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.468595 (E_RNA) where: Base-Base interactions energy: -423.697 where: short stacking energy: -181.905 Base-Backbone interact. energy: -0.033 local terms energy: -174.738227 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -33.876 flat angles C4'-P-C4' energy: -39.668 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -50.810 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: 398 Temperature: 1.150000 Total energy: -578.311914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.311914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.769469 (E_RNA) where: Base-Base interactions energy: -408.446 where: short stacking energy: -175.252 Base-Backbone interact. energy: -0.001 local terms energy: -170.323162 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -37.580 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -47.175 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -578.746186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.746186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.896275 (E_RNA) where: Base-Base interactions energy: -408.630 where: short stacking energy: -179.048 Base-Backbone interact. energy: 1.883 local terms energy: -172.149394 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -35.245 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -52.376 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -520.857723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.857723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.153341 (E_RNA) where: Base-Base interactions energy: -361.937 where: short stacking energy: -161.675 Base-Backbone interact. energy: 0.072 local terms energy: -159.288309 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -44.794 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -453.972585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.972585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.035808 (E_RNA) where: Base-Base interactions energy: -310.119 where: short stacking energy: -136.400 Base-Backbone interact. energy: -0.719 local terms energy: -143.197899 where: bonds (distance) C4'-P energy: -29.565 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -37.823 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: 398 Temperature: 1.350000 Total energy: -314.883119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.883119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.944032 (E_RNA) where: Base-Base interactions energy: -194.166 where: short stacking energy: -99.306 Base-Backbone interact. energy: -0.921 local terms energy: -119.856247 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -23.404 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -637.439033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.439033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.439033 (E_RNA) where: Base-Base interactions energy: -440.941 where: short stacking energy: -196.016 Base-Backbone interact. energy: -1.623 local terms energy: -194.874238 where: bonds (distance) C4'-P energy: -36.882 bonds (distance) P-C4' energy: -34.389 flat angles C4'-P-C4' energy: -37.172 flat angles P-C4'-P energy: -32.367 tors. eta vs tors. theta energy: -54.063 Dist. restrs. and SS energy: -0.000 (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: 399 Temperature: 0.950000 Total energy: -620.203071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.203071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.232888 (E_RNA) where: Base-Base interactions energy: -442.863 where: short stacking energy: -190.654 Base-Backbone interact. energy: 2.474 local terms energy: -179.843688 where: bonds (distance) C4'-P energy: -32.112 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -37.358 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -55.878 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: 9 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -601.530312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.530312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.184693 (E_RNA) where: Base-Base interactions energy: -410.892 where: short stacking energy: -183.367 Base-Backbone interact. energy: -0.089 local terms energy: -191.203149 where: bonds (distance) C4'-P energy: -35.925 bonds (distance) P-C4' energy: -33.493 flat angles C4'-P-C4' energy: -40.061 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -53.933 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -605.897381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.897381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.170644 (E_RNA) where: Base-Base interactions energy: -430.603 where: short stacking energy: -183.280 Base-Backbone interact. energy: -0.021 local terms energy: -175.546685 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -36.953 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -29.659 tors. eta vs tors. theta energy: -52.714 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -594.465740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.465740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.744739 (E_RNA) where: Base-Base interactions energy: -415.404 where: short stacking energy: -187.381 Base-Backbone interact. energy: -0.586 local terms energy: -178.755266 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -32.608 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -55.342 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: 399 Temperature: 1.150000 Total energy: -584.081205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.081205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.198937 (E_RNA) where: Base-Base interactions energy: -417.484 where: short stacking energy: -185.716 Base-Backbone interact. energy: -0.083 local terms energy: -166.631988 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -55.068 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: 7 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -562.829933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.829933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.026493 (E_RNA) where: Base-Base interactions energy: -401.128 where: short stacking energy: -179.380 Base-Backbone interact. energy: 4.281 local terms energy: -166.179799 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -38.445 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -53.336 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: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -535.415204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.415204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.468924 (E_RNA) where: Base-Base interactions energy: -376.952 where: short stacking energy: -173.538 Base-Backbone interact. energy: 0.972 local terms energy: -159.488764 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -36.353 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -453.508786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.508786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.561236 (E_RNA) where: Base-Base interactions energy: -312.965 where: short stacking energy: -131.769 Base-Backbone interact. energy: 0.908 local terms energy: -141.504563 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -34.860 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -32.647 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: 399 Temperature: 1.350000 Total energy: -347.676968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.676968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.790759 (E_RNA) where: Base-Base interactions energy: -219.787 where: short stacking energy: -101.937 Base-Backbone interact. energy: -0.002 local terms energy: -128.001814 where: bonds (distance) C4'-P energy: -30.848 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -23.163 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: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -622.078759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.078759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.127670 (E_RNA) where: Base-Base interactions energy: -434.785 where: short stacking energy: -189.387 Base-Backbone interact. energy: -0.284 local terms energy: -187.059276 where: bonds (distance) C4'-P energy: -32.931 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -38.781 flat angles P-C4'-P energy: -30.187 tors. eta vs tors. theta energy: -53.496 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -625.152533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.152533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.274755 (E_RNA) where: Base-Base interactions energy: -437.933 where: short stacking energy: -188.870 Base-Backbone interact. energy: -0.878 local terms energy: -186.464473 where: bonds (distance) C4'-P energy: -34.171 bonds (distance) P-C4' energy: -36.119 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -55.255 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: 10 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -612.919977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.919977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.275004 (E_RNA) where: Base-Base interactions energy: -432.932 where: short stacking energy: -195.991 Base-Backbone interact. energy: -0.007 local terms energy: -180.336180 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -39.489 flat angles P-C4'-P energy: -32.920 tors. eta vs tors. theta energy: -54.605 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -592.744451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.744451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.786738 (E_RNA) where: Base-Base interactions energy: -411.972 where: short stacking energy: -174.835 Base-Backbone interact. energy: -0.273 local terms energy: -180.541990 where: bonds (distance) C4'-P energy: -31.794 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -40.252 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -52.424 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: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -575.152543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.152543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.213714 (E_RNA) where: Base-Base interactions energy: -402.831 where: short stacking energy: -176.969 Base-Backbone interact. energy: -0.057 local terms energy: -172.324837 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -40.185 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -572.430108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.430108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.598375 (E_RNA) where: Base-Base interactions energy: -402.746 where: short stacking energy: -181.990 Base-Backbone interact. energy: -0.897 local terms energy: -168.955301 where: bonds (distance) C4'-P energy: -35.010 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -41.081 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -51.355 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: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -563.942922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.942922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.992777 (E_RNA) where: Base-Base interactions energy: -393.837 where: short stacking energy: -171.448 Base-Backbone interact. energy: -0.408 local terms energy: -169.747670 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -50.861 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: 7 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -556.176924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.176924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.428671 (E_RNA) where: Base-Base interactions energy: -404.832 where: short stacking energy: -177.992 Base-Backbone interact. energy: -0.720 local terms energy: -150.876594 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -48.994 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: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -453.939665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.939665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.004318 (E_RNA) where: Base-Base interactions energy: -309.543 where: short stacking energy: -137.464 Base-Backbone interact. energy: -0.739 local terms energy: -143.722590 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -31.962 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -36.974 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -301.516208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.516208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.079300 (E_RNA) where: Base-Base interactions energy: -183.260 where: short stacking energy: -104.597 Base-Backbone interact. energy: -2.042 local terms energy: -116.777787 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -33.835 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -12.905 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: 1, replica: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -628.614411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.614411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.655516 (E_RNA) where: Base-Base interactions energy: -437.531 where: short stacking energy: -197.364 Base-Backbone interact. energy: -0.255 local terms energy: -190.869461 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -42.150 flat angles P-C4'-P energy: -30.576 tors. eta vs tors. theta energy: -55.719 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -617.365106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.365106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.463783 (E_RNA) where: Base-Base interactions energy: -440.104 where: short stacking energy: -189.008 Base-Backbone interact. energy: -0.370 local terms energy: -176.989864 where: bonds (distance) C4'-P energy: -30.972 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -41.671 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -627.491264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.491264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.773692 (E_RNA) where: Base-Base interactions energy: -434.999 where: short stacking energy: -190.948 Base-Backbone interact. energy: 0.972 local terms energy: -193.746587 where: bonds (distance) C4'-P energy: -38.281 bonds (distance) P-C4' energy: -33.606 flat angles C4'-P-C4' energy: -37.385 flat angles P-C4'-P energy: -30.640 tors. eta vs tors. theta energy: -53.835 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -603.539607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.539607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.738215 (E_RNA) where: Base-Base interactions energy: -420.870 where: short stacking energy: -184.248 Base-Backbone interact. energy: 1.644 local terms energy: -184.512482 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -34.383 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -34.139 tors. eta vs tors. theta energy: -56.535 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -567.711756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.711756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.181593 (E_RNA) where: Base-Base interactions energy: -399.974 where: short stacking energy: -173.436 Base-Backbone interact. energy: -0.112 local terms energy: -168.095387 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -36.414 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -49.940 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: 6, replica: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -581.390934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.390934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.475304 (E_RNA) where: Base-Base interactions energy: -403.352 where: short stacking energy: -180.302 Base-Backbone interact. energy: -0.577 local terms energy: -177.547001 where: bonds (distance) C4'-P energy: -30.621 bonds (distance) P-C4' energy: -36.958 flat angles C4'-P-C4' energy: -35.631 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -52.086 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: 2 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -578.319036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.319036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.583695 (E_RNA) where: Base-Base interactions energy: -409.738 where: short stacking energy: -180.729 Base-Backbone interact. energy: -0.059 local terms energy: -168.787084 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -52.606 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -545.957763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.957763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.136516 (E_RNA) where: Base-Base interactions energy: -394.372 where: short stacking energy: -163.891 Base-Backbone interact. energy: -1.240 local terms energy: -150.524776 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -52.567 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -426.600355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.600355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.618193 (E_RNA) where: Base-Base interactions energy: -289.305 where: short stacking energy: -124.665 Base-Backbone interact. energy: -0.788 local terms energy: -136.524960 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -37.655 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -304.559600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.559600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.000384 (E_RNA) where: Base-Base interactions energy: -191.669 where: short stacking energy: -81.400 Base-Backbone interact. energy: -1.045 local terms energy: -112.286891 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -11.136 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -628.651078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.651078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.813098 (E_RNA) where: Base-Base interactions energy: -446.088 where: short stacking energy: -193.301 Base-Backbone interact. energy: -0.908 local terms energy: -181.817488 where: bonds (distance) C4'-P energy: -29.959 bonds (distance) P-C4' energy: -35.093 flat angles C4'-P-C4' energy: -39.907 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -52.973 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -627.997533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.997533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.118658 (E_RNA) where: Base-Base interactions energy: -448.237 where: short stacking energy: -190.112 Base-Backbone interact. energy: 1.087 local terms energy: -180.968914 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -42.849 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -53.201 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -608.359718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.359718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.374402 (E_RNA) where: Base-Base interactions energy: -430.491 where: short stacking energy: -188.580 Base-Backbone interact. energy: -0.258 local terms energy: -177.626139 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -53.608 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: 402 Temperature: 1.050000 Total energy: -589.560984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.560984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.751058 (E_RNA) where: Base-Base interactions energy: -409.667 where: short stacking energy: -180.096 Base-Backbone interact. energy: -0.070 local terms energy: -180.014013 where: bonds (distance) C4'-P energy: -33.526 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: -53.738 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: 402 Temperature: 1.100000 Total energy: -575.704838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.704838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.750976 (E_RNA) where: Base-Base interactions energy: -411.535 where: short stacking energy: -182.279 Base-Backbone interact. energy: -0.765 local terms energy: -163.451415 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -38.223 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -49.575 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: 6 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -567.773301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.773301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.037181 (E_RNA) where: Base-Base interactions energy: -388.352 where: short stacking energy: -180.572 Base-Backbone interact. energy: -0.091 local terms energy: -179.593488 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -38.543 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -529.919953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.919953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.025070 (E_RNA) where: Base-Base interactions energy: -379.075 where: short stacking energy: -167.050 Base-Backbone interact. energy: -0.564 local terms energy: -150.385280 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -45.111 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -565.742757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.742757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.858921 (E_RNA) where: Base-Base interactions energy: -406.177 where: short stacking energy: -178.556 Base-Backbone interact. energy: -0.224 local terms energy: -159.457863 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -55.069 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -462.868722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.868722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.335504 (E_RNA) where: Base-Base interactions energy: -318.673 where: short stacking energy: -138.709 Base-Backbone interact. energy: -0.880 local terms energy: -143.782833 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -33.489 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -315.974146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.974146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.602830 (E_RNA) where: Base-Base interactions energy: -192.881 where: short stacking energy: -100.145 Base-Backbone interact. energy: 4.584 local terms energy: -128.306069 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -20.067 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: 1, replica: 10 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -631.944943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.944943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.026205 (E_RNA) where: Base-Base interactions energy: -434.981 where: short stacking energy: -188.277 Base-Backbone interact. energy: -0.619 local terms energy: -196.425487 where: bonds (distance) C4'-P energy: -35.866 bonds (distance) P-C4' energy: -37.069 flat angles C4'-P-C4' energy: -41.000 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -55.347 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: 403 Temperature: 0.950000 Total energy: -613.968672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.968672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.097724 (E_RNA) where: Base-Base interactions energy: -424.171 where: short stacking energy: -185.626 Base-Backbone interact. energy: -1.555 local terms energy: -188.371717 where: bonds (distance) C4'-P energy: -30.522 bonds (distance) P-C4' energy: -38.297 flat angles C4'-P-C4' energy: -37.307 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -53.598 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -619.232802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.232802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.346185 (E_RNA) where: Base-Base interactions energy: -429.090 where: short stacking energy: -189.135 Base-Backbone interact. energy: -0.243 local terms energy: -190.014026 where: bonds (distance) C4'-P energy: -31.951 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -38.507 flat angles P-C4'-P energy: -31.422 tors. eta vs tors. theta energy: -56.685 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: 1 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -601.784961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.784961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.941390 (E_RNA) where: Base-Base interactions energy: -429.560 where: short stacking energy: -191.578 Base-Backbone interact. energy: -0.260 local terms energy: -172.120905 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -55.495 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: 9 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -561.226272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.226272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.247916 (E_RNA) where: Base-Base interactions energy: -390.911 where: short stacking energy: -185.466 Base-Backbone interact. energy: -0.641 local terms energy: -169.695723 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -55.424 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: 403 Temperature: 1.150000 Total energy: -590.668785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.668785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.775106 (E_RNA) where: Base-Base interactions energy: -421.705 where: short stacking energy: -188.260 Base-Backbone interact. energy: -0.462 local terms energy: -168.608452 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -32.871 flat angles C4'-P-C4' energy: -35.536 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -52.980 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: 7 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -528.617908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.617908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.836633 (E_RNA) where: Base-Base interactions energy: -371.630 where: short stacking energy: -160.857 Base-Backbone interact. energy: -0.148 local terms energy: -157.058538 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -37.675 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -41.441 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: 2 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -559.902450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.902450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.342327 (E_RNA) where: Base-Base interactions energy: -398.543 where: short stacking energy: -175.022 Base-Backbone interact. energy: -0.894 local terms energy: -160.905357 where: bonds (distance) C4'-P energy: -34.148 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -50.566 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -476.033970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.033970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.080847 (E_RNA) where: Base-Base interactions energy: -327.739 where: short stacking energy: -142.598 Base-Backbone interact. energy: -1.020 local terms energy: -147.321690 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -33.825 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -38.940 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: 5 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -328.061596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.061596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.139146 (E_RNA) where: Base-Base interactions energy: -199.835 where: short stacking energy: -115.128 Base-Backbone interact. energy: 1.173 local terms energy: -129.477317 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -22.958 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -621.742661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.742661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.143123 (E_RNA) where: Base-Base interactions energy: -435.403 where: short stacking energy: -190.839 Base-Backbone interact. energy: -0.009 local terms energy: -186.731081 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -34.842 flat angles C4'-P-C4' energy: -40.390 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -53.436 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -627.663980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.663980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.675046 (E_RNA) where: Base-Base interactions energy: -439.847 where: short stacking energy: -198.486 Base-Backbone interact. energy: -0.709 local terms energy: -187.119121 where: bonds (distance) C4'-P energy: -31.060 bonds (distance) P-C4' energy: -36.649 flat angles C4'-P-C4' energy: -38.441 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -55.655 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -609.942569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.942569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.336036 (E_RNA) where: Base-Base interactions energy: -427.593 where: short stacking energy: -189.702 Base-Backbone interact. energy: -0.798 local terms energy: -181.945548 where: bonds (distance) C4'-P energy: -34.570 bonds (distance) P-C4' energy: -33.242 flat angles C4'-P-C4' energy: -38.109 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -53.015 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: 4, replica: 8 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -608.910251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.910251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.226098 (E_RNA) where: Base-Base interactions energy: -435.968 where: short stacking energy: -185.734 Base-Backbone interact. energy: -1.377 local terms energy: -171.881340 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -37.608 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -53.439 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: 404 Temperature: 1.100000 Total energy: -601.926624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.926624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.105221 (E_RNA) where: Base-Base interactions energy: -440.441 where: short stacking energy: -195.313 Base-Backbone interact. energy: 0.746 local terms energy: -162.410376 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -53.130 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: 9 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -552.441812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.441812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.451447 (E_RNA) where: Base-Base interactions energy: -390.270 where: short stacking energy: -180.278 Base-Backbone interact. energy: -0.049 local terms energy: -162.132614 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -55.589 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -581.815435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.815435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.255043 (E_RNA) where: Base-Base interactions energy: -411.801 where: short stacking energy: -185.161 Base-Backbone interact. energy: -0.075 local terms energy: -170.378715 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -33.621 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -55.663 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: 8, replica: 7 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -537.417135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.417135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.520044 (E_RNA) where: Base-Base interactions energy: -381.662 where: short stacking energy: -173.177 Base-Backbone interact. energy: -0.014 local terms energy: -155.843892 where: bonds (distance) C4'-P energy: -30.820 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -46.004 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: 3 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -411.546955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.546955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.648048 (E_RNA) where: Base-Base interactions energy: -290.193 where: short stacking energy: -140.500 Base-Backbone interact. energy: -0.279 local terms energy: -121.175831 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -27.810 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: 404 Temperature: 1.350000 Total energy: -303.003493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.003493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.164199 (E_RNA) where: Base-Base interactions energy: -200.437 where: short stacking energy: -91.401 Base-Backbone interact. energy: 0.716 local terms energy: -103.443736 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -20.996 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -16.289 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: 405 Temperature: 0.900000 Total energy: -626.085690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.085690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.166184 (E_RNA) where: Base-Base interactions energy: -440.929 where: short stacking energy: -188.446 Base-Backbone interact. energy: -0.464 local terms energy: -184.773520 where: bonds (distance) C4'-P energy: -34.198 bonds (distance) P-C4' energy: -34.522 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -54.778 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: 405 Temperature: 0.950000 Total energy: -616.412260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.412260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.421909 (E_RNA) where: Base-Base interactions energy: -439.141 where: short stacking energy: -186.582 Base-Backbone interact. energy: -0.149 local terms energy: -177.132723 where: bonds (distance) C4'-P energy: -34.308 bonds (distance) P-C4' energy: -35.101 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -615.713257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.713257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.167335 (E_RNA) where: Base-Base interactions energy: -430.203 where: short stacking energy: -188.433 Base-Backbone interact. energy: -0.221 local terms energy: -185.743964 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -36.759 flat angles C4'-P-C4' energy: -39.982 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -54.462 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: 4, replica: 8 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -601.012792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.012792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.140703 (E_RNA) where: Base-Base interactions energy: -412.335 where: short stacking energy: -182.325 Base-Backbone interact. energy: -0.058 local terms energy: -188.748247 where: bonds (distance) C4'-P energy: -35.985 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -36.973 flat angles P-C4'-P energy: -30.779 tors. eta vs tors. theta energy: -55.029 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: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -601.152330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.152330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.245564 (E_RNA) where: Base-Base interactions energy: -415.956 where: short stacking energy: -188.499 Base-Backbone interact. energy: -0.009 local terms energy: -185.280200 where: bonds (distance) C4'-P energy: -33.211 bonds (distance) P-C4' energy: -34.871 flat angles C4'-P-C4' energy: -37.265 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -53.427 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: 405 Temperature: 1.150000 Total energy: -568.548993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.548993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.970552 (E_RNA) where: Base-Base interactions energy: -395.106 where: short stacking energy: -182.840 Base-Backbone interact. energy: -0.435 local terms energy: -173.429262 where: bonds (distance) C4'-P energy: -31.532 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -54.962 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: 9 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -538.728855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.728855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.090479 (E_RNA) where: Base-Base interactions energy: -390.502 where: short stacking energy: -167.501 Base-Backbone interact. energy: -0.507 local terms energy: -148.081642 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -46.190 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: 7 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -526.251602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.251602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.266501 (E_RNA) where: Base-Base interactions energy: -376.120 where: short stacking energy: -181.357 Base-Backbone interact. energy: -0.004 local terms energy: -150.142815 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -51.056 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: 3 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -412.304602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.304602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.386342 (E_RNA) where: Base-Base interactions energy: -275.242 where: short stacking energy: -128.300 Base-Backbone interact. energy: -0.245 local terms energy: -136.899093 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -35.417 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: 5 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -311.184286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.184286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.509593 (E_RNA) where: Base-Base interactions energy: -188.493 where: short stacking energy: -91.858 Base-Backbone interact. energy: -0.405 local terms energy: -122.611400 where: bonds (distance) C4'-P energy: -33.383 bonds (distance) P-C4' energy: -32.913 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -11.903 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: 406 Temperature: 0.900000 Total energy: -629.437170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.437170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.477533 (E_RNA) where: Base-Base interactions energy: -438.886 where: short stacking energy: -198.155 Base-Backbone interact. energy: -0.404 local terms energy: -190.187962 where: bonds (distance) C4'-P energy: -33.403 bonds (distance) P-C4' energy: -36.051 flat angles C4'-P-C4' energy: -39.041 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -54.303 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: 406 Temperature: 0.950000 Total energy: -624.254919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.254919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.393146 (E_RNA) where: Base-Base interactions energy: -446.576 where: short stacking energy: -192.426 Base-Backbone interact. energy: -0.046 local terms energy: -177.771129 where: bonds (distance) C4'-P energy: -39.455 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -38.543 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -51.788 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: 10 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -610.082372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.082372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.106792 (E_RNA) where: Base-Base interactions energy: -418.001 where: short stacking energy: -187.201 Base-Backbone interact. energy: -0.033 local terms energy: -192.072863 where: bonds (distance) C4'-P energy: -34.964 bonds (distance) P-C4' energy: -36.569 flat angles C4'-P-C4' energy: -36.873 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -56.431 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -607.312022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.312022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.618037 (E_RNA) where: Base-Base interactions energy: -421.137 where: short stacking energy: -187.411 Base-Backbone interact. energy: -0.059 local terms energy: -186.422208 where: bonds (distance) C4'-P energy: -31.560 bonds (distance) P-C4' energy: -37.489 flat angles C4'-P-C4' energy: -37.694 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -55.006 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -583.152004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.152004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.160702 (E_RNA) where: Base-Base interactions energy: -409.620 where: short stacking energy: -174.586 Base-Backbone interact. energy: 1.433 local terms energy: -174.974189 where: bonds (distance) C4'-P energy: -36.182 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -36.649 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -46.882 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -589.275032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.275032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.400650 (E_RNA) where: Base-Base interactions energy: -413.166 where: short stacking energy: -192.109 Base-Backbone interact. energy: -0.753 local terms energy: -175.481658 where: bonds (distance) C4'-P energy: -33.072 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -37.949 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -51.409 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: 7 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -536.372030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.372030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.506514 (E_RNA) where: Base-Base interactions energy: -379.164 where: short stacking energy: -171.471 Base-Backbone interact. energy: -0.032 local terms energy: -157.309729 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -50.437 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: 406 Temperature: 1.250000 Total energy: -551.398904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.398904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.651846 (E_RNA) where: Base-Base interactions energy: -383.325 where: short stacking energy: -174.408 Base-Backbone interact. energy: -1.294 local terms energy: -167.033069 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -440.506791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.506791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.721955 (E_RNA) where: Base-Base interactions energy: -304.289 where: short stacking energy: -133.714 Base-Backbone interact. energy: -0.259 local terms energy: -136.174261 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -39.593 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -314.129542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.129542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.441854 (E_RNA) where: Base-Base interactions energy: -185.110 where: short stacking energy: -82.737 Base-Backbone interact. energy: 3.462 local terms energy: -132.793927 where: bonds (distance) C4'-P energy: -31.464 bonds (distance) P-C4' energy: -34.701 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -18.703 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -632.076872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.076872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.191054 (E_RNA) where: Base-Base interactions energy: -445.036 where: short stacking energy: -200.466 Base-Backbone interact. energy: -0.210 local terms energy: -186.945362 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -42.701 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -54.805 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: 10 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -625.785220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.785220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.926663 (E_RNA) where: Base-Base interactions energy: -445.478 where: short stacking energy: -193.438 Base-Backbone interact. energy: -0.779 local terms energy: -179.670090 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -37.826 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -54.730 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: 407 Temperature: 1.000000 Total energy: -615.247131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.247131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.281940 (E_RNA) where: Base-Base interactions energy: -435.908 where: short stacking energy: -187.257 Base-Backbone interact. energy: 0.266 local terms energy: -179.639930 where: bonds (distance) C4'-P energy: -34.608 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -37.425 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -55.048 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: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -602.518464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.518464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.692730 (E_RNA) where: Base-Base interactions energy: -428.040 where: short stacking energy: -196.757 Base-Backbone interact. energy: -0.016 local terms energy: -174.637143 where: bonds (distance) C4'-P energy: -32.385 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -53.528 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -590.375617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.375617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.457239 (E_RNA) where: Base-Base interactions energy: -419.182 where: short stacking energy: -188.026 Base-Backbone interact. energy: 1.443 local terms energy: -172.718500 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -35.652 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -51.983 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -583.954551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.954551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.003685 (E_RNA) where: Base-Base interactions energy: -425.027 where: short stacking energy: -189.416 Base-Backbone interact. energy: -1.849 local terms energy: -157.127613 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -35.950 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -51.210 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: 7 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -565.124270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.124270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.292211 (E_RNA) where: Base-Base interactions energy: -404.295 where: short stacking energy: -184.336 Base-Backbone interact. energy: -0.335 local terms energy: -160.661442 where: bonds (distance) C4'-P energy: -31.817 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -51.486 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -520.811144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.811144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.130202 (E_RNA) where: Base-Base interactions energy: -364.493 where: short stacking energy: -169.375 Base-Backbone interact. energy: 2.261 local terms energy: -158.897612 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -35.945 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -49.441 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: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -463.349161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.349161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.439245 (E_RNA) where: Base-Base interactions energy: -316.740 where: short stacking energy: -160.357 Base-Backbone interact. energy: -0.343 local terms energy: -146.355875 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -44.931 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -327.654082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.654082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.798942 (E_RNA) where: Base-Base interactions energy: -214.728 where: short stacking energy: -112.225 Base-Backbone interact. energy: -0.113 local terms energy: -112.958569 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -25.146 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -630.682724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.682724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.961459 (E_RNA) where: Base-Base interactions energy: -451.313 where: short stacking energy: -196.233 Base-Backbone interact. energy: -0.218 local terms energy: -179.430957 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -36.723 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -52.074 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: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -621.268580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.268580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.634544 (E_RNA) where: Base-Base interactions energy: -432.290 where: short stacking energy: -192.333 Base-Backbone interact. energy: -0.023 local terms energy: -189.321361 where: bonds (distance) C4'-P energy: -36.882 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -38.124 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -54.946 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: 3, replica: 8 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -608.477806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.477806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.477806 (E_RNA) where: Base-Base interactions energy: -435.850 where: short stacking energy: -178.168 Base-Backbone interact. energy: -1.387 local terms energy: -171.240688 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -32.977 flat angles C4'-P-C4' energy: -36.070 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: -0.000 (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: 408 Temperature: 1.050000 Total energy: -604.413158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.413158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.548679 (E_RNA) where: Base-Base interactions energy: -432.881 where: short stacking energy: -189.679 Base-Backbone interact. energy: -0.387 local terms energy: -171.281456 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -35.614 flat angles P-C4'-P energy: -28.438 tors. eta vs tors. theta energy: -52.228 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: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -606.107953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.107953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.194585 (E_RNA) where: Base-Base interactions energy: -427.037 where: short stacking energy: -191.985 Base-Backbone interact. energy: -0.289 local terms energy: -178.868240 where: bonds (distance) C4'-P energy: -33.085 bonds (distance) P-C4' energy: -33.852 flat angles C4'-P-C4' energy: -36.525 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -51.753 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -572.432326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.432326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.492381 (E_RNA) where: Base-Base interactions energy: -392.765 where: short stacking energy: -180.014 Base-Backbone interact. energy: -0.697 local terms energy: -179.030360 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -40.109 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -52.496 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: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -540.465380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.465380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.507844 (E_RNA) where: Base-Base interactions energy: -378.159 where: short stacking energy: -164.789 Base-Backbone interact. energy: 0.295 local terms energy: -162.643302 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -38.244 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -47.773 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: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -543.018108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.018108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.131983 (E_RNA) where: Base-Base interactions energy: -378.793 where: short stacking energy: -170.381 Base-Backbone interact. energy: -0.321 local terms energy: -164.018512 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -33.480 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -48.534 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: 3 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -424.872487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.872487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.444901 (E_RNA) where: Base-Base interactions energy: -300.936 where: short stacking energy: -135.777 Base-Backbone interact. energy: -0.135 local terms energy: -124.374186 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -30.833 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -315.903843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.903843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.781830 (E_RNA) where: Base-Base interactions energy: -205.063 where: short stacking energy: -112.481 Base-Backbone interact. energy: -0.209 local terms energy: -111.509924 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -9.193 tors. eta vs tors. theta energy: -26.091 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: 1, replica: 10 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -627.415416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.415416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.571102 (E_RNA) where: Base-Base interactions energy: -446.060 where: short stacking energy: -197.177 Base-Backbone interact. energy: -0.124 local terms energy: -181.387933 where: bonds (distance) C4'-P energy: -33.732 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -39.174 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -52.877 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -612.575144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.575144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.593675 (E_RNA) where: Base-Base interactions energy: -438.030 where: short stacking energy: -188.641 Base-Backbone interact. energy: -1.118 local terms energy: -173.445963 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -34.742 flat angles C4'-P-C4' energy: -41.265 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -50.744 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: 8 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -606.769746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.769746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.935896 (E_RNA) where: Base-Base interactions energy: -428.337 where: short stacking energy: -185.078 Base-Backbone interact. energy: -0.535 local terms energy: -178.064191 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -34.563 flat angles C4'-P-C4' energy: -40.813 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -48.293 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: 1 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -600.489783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.489783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.512949 (E_RNA) where: Base-Base interactions energy: -429.279 where: short stacking energy: -192.059 Base-Backbone interact. energy: -0.596 local terms energy: -170.638030 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -36.446 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -54.337 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: 6 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -579.852501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.852501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.934735 (E_RNA) where: Base-Base interactions energy: -404.786 where: short stacking energy: -170.448 Base-Backbone interact. energy: 0.644 local terms energy: -175.792890 where: bonds (distance) C4'-P energy: -32.049 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -38.706 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -543.569943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.569943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.740054 (E_RNA) where: Base-Base interactions energy: -383.884 where: short stacking energy: -174.598 Base-Backbone interact. energy: -0.079 local terms energy: -159.776728 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -38.168 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -47.559 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -569.300222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.300222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.398014 (E_RNA) where: Base-Base interactions energy: -401.568 where: short stacking energy: -178.833 Base-Backbone interact. energy: -1.047 local terms energy: -166.783279 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -35.706 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -52.161 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: 3 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -466.663155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.663155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.927410 (E_RNA) where: Base-Base interactions energy: -321.594 where: short stacking energy: -148.493 Base-Backbone interact. energy: 0.784 local terms energy: -146.117082 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -34.633 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: 7 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -473.093400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.093400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.111545 (E_RNA) where: Base-Base interactions energy: -330.772 where: short stacking energy: -147.740 Base-Backbone interact. energy: 3.188 local terms energy: -145.528046 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -42.662 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -333.925407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.925407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.399180 (E_RNA) where: Base-Base interactions energy: -209.902 where: short stacking energy: -88.170 Base-Backbone interact. energy: 0.948 local terms energy: -125.444860 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -34.680 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -21.699 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: 4 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -629.993503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.993503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.048839 (E_RNA) where: Base-Base interactions energy: -451.366 where: short stacking energy: -193.147 Base-Backbone interact. energy: -1.853 local terms energy: -176.829905 where: bonds (distance) C4'-P energy: -33.154 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -37.798 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -53.854 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: 10 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -624.508176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.508176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.740565 (E_RNA) where: Base-Base interactions energy: -435.298 where: short stacking energy: -203.243 Base-Backbone interact. energy: -0.102 local terms energy: -189.340465 where: bonds (distance) C4'-P energy: -32.937 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -42.359 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -57.575 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: 8 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -613.488754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.488754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.583536 (E_RNA) where: Base-Base interactions energy: -443.419 where: short stacking energy: -190.521 Base-Backbone interact. energy: -0.913 local terms energy: -169.251186 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -33.422 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -54.426 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: 1 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -606.953282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.953282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.007420 (E_RNA) where: Base-Base interactions energy: -420.154 where: short stacking energy: -186.341 Base-Backbone interact. energy: -0.067 local terms energy: -186.786926 where: bonds (distance) C4'-P energy: -38.777 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -36.317 flat angles P-C4'-P energy: -28.503 tors. eta vs tors. theta energy: -53.756 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -600.165973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.165973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.312392 (E_RNA) where: Base-Base interactions energy: -429.294 where: short stacking energy: -191.884 Base-Backbone interact. energy: -0.399 local terms energy: -170.618994 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -38.622 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -56.414 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -535.572394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.572394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.055789 (E_RNA) where: Base-Base interactions energy: -377.698 where: short stacking energy: -168.917 Base-Backbone interact. energy: -1.567 local terms energy: -156.790304 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -36.207 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -48.361 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: 7, replica: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -573.390828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.390828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.407452 (E_RNA) where: Base-Base interactions energy: -419.637 where: short stacking energy: -188.641 Base-Backbone interact. energy: -0.587 local terms energy: -153.183592 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -454.047956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.047956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.068096 (E_RNA) where: Base-Base interactions energy: -310.165 where: short stacking energy: -133.686 Base-Backbone interact. energy: 0.944 local terms energy: -144.847125 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -35.887 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -33.802 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: 410 Temperature: 1.300000 Total energy: -341.463831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.463831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.674240 (E_RNA) where: Base-Base interactions energy: -212.081 where: short stacking energy: -104.299 Base-Backbone interact. energy: -0.524 local terms energy: -129.068692 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -25.094 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -445.702462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.702462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.866721 (E_RNA) where: Base-Base interactions energy: -314.537 where: short stacking energy: -134.989 Base-Backbone interact. energy: -0.201 local terms energy: -131.128980 where: bonds (distance) C4'-P energy: -16.064 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -38.535 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: 4 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -629.203203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.203203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.203203 (E_RNA) where: Base-Base interactions energy: -449.251 where: short stacking energy: -202.462 Base-Backbone interact. energy: -1.684 local terms energy: -178.268010 where: bonds (distance) C4'-P energy: -32.778 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -36.165 flat angles P-C4'-P energy: -28.642 tors. eta vs tors. theta energy: -55.932 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -617.942311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.942311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.977699 (E_RNA) where: Base-Base interactions energy: -433.249 where: short stacking energy: -191.013 Base-Backbone interact. energy: -0.326 local terms energy: -184.402684 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -35.468 flat angles C4'-P-C4' energy: -37.230 flat angles P-C4'-P energy: -29.235 tors. eta vs tors. theta energy: -53.372 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -609.242742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.242742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.517752 (E_RNA) where: Base-Base interactions energy: -429.540 where: short stacking energy: -194.421 Base-Backbone interact. energy: -0.196 local terms energy: -179.781681 where: bonds (distance) C4'-P energy: -34.591 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -37.967 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -54.118 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: 4, replica: 6 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -610.540754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.540754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.691053 (E_RNA) where: Base-Base interactions energy: -434.507 where: short stacking energy: -195.826 Base-Backbone interact. energy: -0.633 local terms energy: -175.551793 where: bonds (distance) C4'-P energy: -30.133 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -37.417 flat angles P-C4'-P energy: -27.961 tors. eta vs tors. theta energy: -52.668 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: 5, replica: 1 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -592.837823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.837823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.967185 (E_RNA) where: Base-Base interactions energy: -414.424 where: short stacking energy: -188.831 Base-Backbone interact. energy: -0.015 local terms energy: -178.528766 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -33.488 flat angles C4'-P-C4' energy: -37.602 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -53.881 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -575.225692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.225692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.790370 (E_RNA) where: Base-Base interactions energy: -404.943 where: short stacking energy: -182.704 Base-Backbone interact. energy: -0.637 local terms energy: -170.210988 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -36.425 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -53.194 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -518.796512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.796512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.096872 (E_RNA) where: Base-Base interactions energy: -365.954 where: short stacking energy: -168.751 Base-Backbone interact. energy: 0.564 local terms energy: -153.707181 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -36.273 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -43.849 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -456.651410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.651410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.924179 (E_RNA) where: Base-Base interactions energy: -314.956 where: short stacking energy: -138.506 Base-Backbone interact. energy: -0.465 local terms energy: -141.503382 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -30.515 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -357.437340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.437340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.848748 (E_RNA) where: Base-Base interactions energy: -226.673 where: short stacking energy: -120.788 Base-Backbone interact. energy: 0.484 local terms energy: -131.660196 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -33.826 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -26.906 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -403.424173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.424173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.778778 (E_RNA) where: Base-Base interactions energy: -282.258 where: short stacking energy: -132.753 Base-Backbone interact. energy: -0.170 local terms energy: -121.350942 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -34.516 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -629.153747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.153747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.195880 (E_RNA) where: Base-Base interactions energy: -440.776 where: short stacking energy: -194.480 Base-Backbone interact. energy: -0.207 local terms energy: -188.212652 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -42.414 flat angles P-C4'-P energy: -28.836 tors. eta vs tors. theta energy: -58.262 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: 2, replica: 4 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -628.009082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.009082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.027943 (E_RNA) where: Base-Base interactions energy: -446.087 where: short stacking energy: -192.540 Base-Backbone interact. energy: -0.081 local terms energy: -181.859822 where: bonds (distance) C4'-P energy: -32.791 bonds (distance) P-C4' energy: -33.918 flat angles C4'-P-C4' energy: -38.276 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -52.103 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: 412 Temperature: 1.000000 Total energy: -612.478981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.478981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.532901 (E_RNA) where: Base-Base interactions energy: -426.477 where: short stacking energy: -185.845 Base-Backbone interact. energy: -0.827 local terms energy: -185.229481 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -35.355 flat angles C4'-P-C4' energy: -38.718 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -56.640 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -595.823108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.823108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.877396 (E_RNA) where: Base-Base interactions energy: -420.420 where: short stacking energy: -186.986 Base-Backbone interact. energy: -0.134 local terms energy: -175.323158 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -53.916 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: 412 Temperature: 1.100000 Total energy: -589.085032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.085032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.591136 (E_RNA) where: Base-Base interactions energy: -417.996 where: short stacking energy: -190.845 Base-Backbone interact. energy: -0.364 local terms energy: -171.231335 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -30.017 tors. eta vs tors. theta energy: -47.828 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: 6, replica: 1 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -582.688626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.688626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.795151 (E_RNA) where: Base-Base interactions energy: -411.367 where: short stacking energy: -192.887 Base-Backbone interact. energy: -0.348 local terms energy: -171.079699 where: bonds (distance) C4'-P energy: -30.732 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -35.938 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -51.275 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: 9 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -514.709137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.709137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.974794 (E_RNA) where: Base-Base interactions energy: -366.634 where: short stacking energy: -175.289 Base-Backbone interact. energy: 0.225 local terms energy: -148.565462 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -46.821 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -447.011932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.011932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.071996 (E_RNA) where: Base-Base interactions energy: -299.067 where: short stacking energy: -132.481 Base-Backbone interact. energy: -0.724 local terms energy: -147.280928 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -34.406 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -429.828647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.828647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.902663 (E_RNA) where: Base-Base interactions energy: -294.650 where: short stacking energy: -133.720 Base-Backbone interact. energy: -1.321 local terms energy: -133.931489 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -35.897 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -27.557 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: 5 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -331.017110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.017110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.207037 (E_RNA) where: Base-Base interactions energy: -202.563 where: short stacking energy: -86.774 Base-Backbone interact. energy: 0.305 local terms energy: -128.948522 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -36.176 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -18.117 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -631.821348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.821348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.881889 (E_RNA) where: Base-Base interactions energy: -447.264 where: short stacking energy: -198.356 Base-Backbone interact. energy: -0.196 local terms energy: -184.421477 where: bonds (distance) C4'-P energy: -31.526 bonds (distance) P-C4' energy: -33.162 flat angles C4'-P-C4' energy: -38.948 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -55.896 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: 413 Temperature: 0.950000 Total energy: -617.894418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.894418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.976239 (E_RNA) where: Base-Base interactions energy: -438.869 where: short stacking energy: -191.306 Base-Backbone interact. energy: 0.375 local terms energy: -179.482873 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -38.229 flat angles P-C4'-P energy: -30.266 tors. eta vs tors. theta energy: -53.194 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: 413 Temperature: 1.000000 Total energy: -610.873391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.873391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.129049 (E_RNA) where: Base-Base interactions energy: -418.765 where: short stacking energy: -191.120 Base-Backbone interact. energy: -0.766 local terms energy: -191.598552 where: bonds (distance) C4'-P energy: -36.372 bonds (distance) P-C4' energy: -33.349 flat angles C4'-P-C4' energy: -39.671 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -54.534 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -598.236520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.236520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.422008 (E_RNA) where: Base-Base interactions energy: -417.822 where: short stacking energy: -187.526 Base-Backbone interact. energy: -0.383 local terms energy: -180.217234 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -36.910 flat angles P-C4'-P energy: -31.385 tors. eta vs tors. theta energy: -55.717 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -578.775240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.775240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.920340 (E_RNA) where: Base-Base interactions energy: -404.467 where: short stacking energy: -185.789 Base-Backbone interact. energy: -0.518 local terms energy: -173.934956 where: bonds (distance) C4'-P energy: -32.000 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -51.140 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: 413 Temperature: 1.150000 Total energy: -579.426524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.426524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.631561 (E_RNA) where: Base-Base interactions energy: -413.452 where: short stacking energy: -186.070 Base-Backbone interact. energy: -0.554 local terms energy: -165.626098 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -37.195 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -51.735 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -526.877599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.877599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.094202 (E_RNA) where: Base-Base interactions energy: -364.107 where: short stacking energy: -163.654 Base-Backbone interact. energy: 1.143 local terms energy: -164.130008 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -38.472 flat angles P-C4'-P energy: -29.584 tors. eta vs tors. theta energy: -47.581 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: 3 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -440.423901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.423901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.447347 (E_RNA) where: Base-Base interactions energy: -300.639 where: short stacking energy: -129.428 Base-Backbone interact. energy: -1.552 local terms energy: -138.256008 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -29.560 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: 7 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -464.285303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.285303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.509707 (E_RNA) where: Base-Base interactions energy: -323.817 where: short stacking energy: -145.141 Base-Backbone interact. energy: -0.774 local terms energy: -139.918591 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -33.132 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -311.364042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.364042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.313983 (E_RNA) where: Base-Base interactions energy: -179.423 where: short stacking energy: -95.726 Base-Backbone interact. energy: 1.462 local terms energy: -134.353828 where: bonds (distance) C4'-P energy: -34.686 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -25.460 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -628.459596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.459596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.477846 (E_RNA) where: Base-Base interactions energy: -437.805 where: short stacking energy: -184.320 Base-Backbone interact. energy: -0.023 local terms energy: -190.649861 where: bonds (distance) C4'-P energy: -34.762 bonds (distance) P-C4' energy: -36.859 flat angles C4'-P-C4' energy: -40.583 flat angles P-C4'-P energy: -28.362 tors. eta vs tors. theta energy: -50.083 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: 8 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -629.250833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.250833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.271396 (E_RNA) where: Base-Base interactions energy: -449.663 where: short stacking energy: -198.018 Base-Backbone interact. energy: -0.026 local terms energy: -179.583009 where: bonds (distance) C4'-P energy: -30.890 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -38.483 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -58.138 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -614.148590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.148590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.553551 (E_RNA) where: Base-Base interactions energy: -436.848 where: short stacking energy: -200.701 Base-Backbone interact. energy: -0.306 local terms energy: -177.399986 where: bonds (distance) C4'-P energy: -32.222 bonds (distance) P-C4' energy: -35.328 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -51.694 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: 4, replica: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -604.356795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.356795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.662555 (E_RNA) where: Base-Base interactions energy: -425.217 where: short stacking energy: -187.608 Base-Backbone interact. energy: -1.038 local terms energy: -178.408145 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -37.419 flat angles P-C4'-P energy: -29.574 tors. eta vs tors. theta energy: -54.001 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -596.079903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.079903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.282761 (E_RNA) where: Base-Base interactions energy: -418.389 where: short stacking energy: -186.008 Base-Backbone interact. energy: -0.094 local terms energy: -177.799044 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -35.873 flat angles C4'-P-C4' energy: -38.440 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -55.715 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -572.757569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.757569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.792911 (E_RNA) where: Base-Base interactions energy: -404.302 where: short stacking energy: -172.620 Base-Backbone interact. energy: -0.666 local terms energy: -167.825198 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -54.433 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: 414 Temperature: 1.200000 Total energy: -481.402943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.402943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.536520 (E_RNA) where: Base-Base interactions energy: -335.796 where: short stacking energy: -144.262 Base-Backbone interact. energy: -1.148 local terms energy: -144.592546 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -43.521 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: 414 Temperature: 1.250000 Total energy: -487.124574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.124574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.340984 (E_RNA) where: Base-Base interactions energy: -347.864 where: short stacking energy: -138.575 Base-Backbone interact. energy: -0.337 local terms energy: -139.139744 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -43.626 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -478.756248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.756248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.319149 (E_RNA) where: Base-Base interactions energy: -337.634 where: short stacking energy: -138.378 Base-Backbone interact. energy: 4.081 local terms energy: -145.765976 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -35.780 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -34.810 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: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -347.631909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.631909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.798880 (E_RNA) where: Base-Base interactions energy: -225.951 where: short stacking energy: -106.591 Base-Backbone interact. energy: 0.423 local terms energy: -122.270679 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -36.318 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -22.591 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: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -643.482704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.482704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.482704 (E_RNA) where: Base-Base interactions energy: -457.198 where: short stacking energy: -201.949 Base-Backbone interact. energy: -0.458 local terms energy: -185.826974 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -35.966 flat angles C4'-P-C4' energy: -41.087 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -53.086 Dist. restrs. and SS energy: -0.000 (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: 415 Temperature: 0.950000 Total energy: -625.531078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.531078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.574689 (E_RNA) where: Base-Base interactions energy: -440.564 where: short stacking energy: -199.571 Base-Backbone interact. energy: 1.076 local terms energy: -186.086072 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -32.594 flat angles C4'-P-C4' energy: -40.878 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -55.371 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -617.037119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.037119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.037119 (E_RNA) where: Base-Base interactions energy: -425.923 where: short stacking energy: -183.103 Base-Backbone interact. energy: -0.008 local terms energy: -191.105786 where: bonds (distance) C4'-P energy: -36.534 bonds (distance) P-C4' energy: -34.493 flat angles C4'-P-C4' energy: -39.096 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -52.890 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -611.986462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.986462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.070349 (E_RNA) where: Base-Base interactions energy: -436.429 where: short stacking energy: -188.887 Base-Backbone interact. energy: -0.648 local terms energy: -174.993019 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -38.535 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -30.315 tors. eta vs tors. theta energy: -49.615 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: 2 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -586.103822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.103822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.228566 (E_RNA) where: Base-Base interactions energy: -416.578 where: short stacking energy: -178.022 Base-Backbone interact. energy: -0.531 local terms energy: -169.119899 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -50.704 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: 415 Temperature: 1.150000 Total energy: -594.254194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.254194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.380164 (E_RNA) where: Base-Base interactions energy: -425.329 where: short stacking energy: -183.695 Base-Backbone interact. energy: -0.045 local terms energy: -169.006054 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -33.123 flat angles C4'-P-C4' energy: -35.882 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -55.131 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: 7, replica: 3 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -488.109827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.109827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.654955 (E_RNA) where: Base-Base interactions energy: -334.883 where: short stacking energy: -145.118 Base-Backbone interact. energy: 1.248 local terms energy: -155.019978 where: bonds (distance) C4'-P energy: -31.068 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -36.046 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -40.077 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: 8, replica: 7 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -493.711970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.711970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.857020 (E_RNA) where: Base-Base interactions energy: -358.357 where: short stacking energy: -139.962 Base-Backbone interact. energy: -0.970 local terms energy: -134.530164 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -8.758 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -38.950 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -489.114166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.114166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.131537 (E_RNA) where: Base-Base interactions energy: -341.609 where: short stacking energy: -150.583 Base-Backbone interact. energy: -0.038 local terms energy: -147.484603 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -33.116 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -37.511 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: 5 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -310.982281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.982281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.379612 (E_RNA) where: Base-Base interactions energy: -190.854 where: short stacking energy: -100.977 Base-Backbone interact. energy: 0.561 local terms energy: -121.086587 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -15.309 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: 1, replica: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -642.413588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.413588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.484532 (E_RNA) where: Base-Base interactions energy: -452.334 where: short stacking energy: -197.553 Base-Backbone interact. energy: -0.825 local terms energy: -189.325110 where: bonds (distance) C4'-P energy: -34.612 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -40.274 flat angles P-C4'-P energy: -29.989 tors. eta vs tors. theta energy: -53.902 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -626.349174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.349174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.455613 (E_RNA) where: Base-Base interactions energy: -435.323 where: short stacking energy: -201.120 Base-Backbone interact. energy: -0.017 local terms energy: -191.116476 where: bonds (distance) C4'-P energy: -31.379 bonds (distance) P-C4' energy: -35.084 flat angles C4'-P-C4' energy: -36.737 flat angles P-C4'-P energy: -34.234 tors. eta vs tors. theta energy: -53.683 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: 10 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -614.016889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.016889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.095968 (E_RNA) where: Base-Base interactions energy: -431.294 where: short stacking energy: -188.355 Base-Backbone interact. energy: -0.285 local terms energy: -182.516588 where: bonds (distance) C4'-P energy: -31.958 bonds (distance) P-C4' energy: -39.038 flat angles C4'-P-C4' energy: -38.528 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -51.180 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -600.752169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.752169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.784906 (E_RNA) where: Base-Base interactions energy: -421.247 where: short stacking energy: -178.363 Base-Backbone interact. energy: -0.059 local terms energy: -179.478835 where: bonds (distance) C4'-P energy: -34.848 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -38.099 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -53.161 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: 2 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -595.024935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.024935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.277216 (E_RNA) where: Base-Base interactions energy: -413.664 where: short stacking energy: -181.092 Base-Backbone interact. energy: -0.194 local terms energy: -181.418529 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -36.370 flat angles C4'-P-C4' energy: -37.298 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -50.704 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: 1 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -570.699200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.699200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.085106 (E_RNA) where: Base-Base interactions energy: -401.279 where: short stacking energy: -166.313 Base-Backbone interact. energy: -0.128 local terms energy: -169.678961 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -37.353 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -50.665 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: 3 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -487.168925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.168925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.207034 (E_RNA) where: Base-Base interactions energy: -335.900 where: short stacking energy: -153.109 Base-Backbone interact. energy: -0.768 local terms energy: -150.538893 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -34.125 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -38.949 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -477.251205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.251205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.486300 (E_RNA) where: Base-Base interactions energy: -327.633 where: short stacking energy: -141.905 Base-Backbone interact. energy: -0.729 local terms energy: -149.124057 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -40.510 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: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -500.720951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.720951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.761075 (E_RNA) where: Base-Base interactions energy: -351.828 where: short stacking energy: -158.440 Base-Backbone interact. energy: -0.107 local terms energy: -148.826483 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -38.615 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -303.726280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.726280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.871843 (E_RNA) where: Base-Base interactions energy: -184.037 where: short stacking energy: -89.627 Base-Backbone interact. energy: 4.143 local terms energy: -123.977284 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -14.962 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: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -633.123570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.123570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.265982 (E_RNA) where: Base-Base interactions energy: -444.667 where: short stacking energy: -196.268 Base-Backbone interact. energy: -1.416 local terms energy: -187.183585 where: bonds (distance) C4'-P energy: -34.633 bonds (distance) P-C4' energy: -38.066 flat angles C4'-P-C4' energy: -35.996 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -53.301 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: 10 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -623.689633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.689633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.694574 (E_RNA) where: Base-Base interactions energy: -436.340 where: short stacking energy: -189.052 Base-Backbone interact. energy: -0.357 local terms energy: -186.997130 where: bonds (distance) C4'-P energy: -35.175 bonds (distance) P-C4' energy: -34.460 flat angles C4'-P-C4' energy: -36.638 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -55.246 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: 417 Temperature: 1.000000 Total energy: -597.900845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.900845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.900845 (E_RNA) where: Base-Base interactions energy: -422.406 where: short stacking energy: -181.947 Base-Backbone interact. energy: -0.283 local terms energy: -175.212141 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -33.898 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -52.771 Dist. restrs. and SS energy: -0.000 (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: 417 Temperature: 1.050000 Total energy: -604.190032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.190032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.222891 (E_RNA) where: Base-Base interactions energy: -421.176 where: short stacking energy: -189.983 Base-Backbone interact. energy: -0.248 local terms energy: -182.798507 where: bonds (distance) C4'-P energy: -35.650 bonds (distance) P-C4' energy: -37.659 flat angles C4'-P-C4' energy: -36.427 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -54.466 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: 2 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -595.956543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.956543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.061300 (E_RNA) where: Base-Base interactions energy: -421.822 where: short stacking energy: -184.733 Base-Backbone interact. energy: -0.850 local terms energy: -173.388738 where: bonds (distance) C4'-P energy: -32.325 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -37.935 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -53.833 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: 1 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -600.706049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.706049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.824921 (E_RNA) where: Base-Base interactions energy: -425.889 where: short stacking energy: -196.268 Base-Backbone interact. energy: -0.411 local terms energy: -174.524314 where: bonds (distance) C4'-P energy: -30.145 bonds (distance) P-C4' energy: -32.909 flat angles C4'-P-C4' energy: -37.349 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -52.197 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -464.507056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.507056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.201984 (E_RNA) where: Base-Base interactions energy: -316.146 where: short stacking energy: -158.372 Base-Backbone interact. energy: -0.096 local terms energy: -148.960115 where: bonds (distance) C4'-P energy: -32.581 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -36.444 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -492.787675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.787675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.084759 (E_RNA) where: Base-Base interactions energy: -339.695 where: short stacking energy: -139.054 Base-Backbone interact. energy: -0.374 local terms energy: -153.015009 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -41.067 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -471.967881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.967881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.309190 (E_RNA) where: Base-Base interactions energy: -330.744 where: short stacking energy: -146.797 Base-Backbone interact. energy: 1.297 local terms energy: -142.861886 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -38.286 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -301.151398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.151398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.502916 (E_RNA) where: Base-Base interactions energy: -188.076 where: short stacking energy: -94.326 Base-Backbone interact. energy: 2.883 local terms energy: -116.309943 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -36.670 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -8.763 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -633.848211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.848211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.921265 (E_RNA) where: Base-Base interactions energy: -439.865 where: short stacking energy: -187.801 Base-Backbone interact. energy: -0.651 local terms energy: -193.405663 where: bonds (distance) C4'-P energy: -37.476 bonds (distance) P-C4' energy: -32.704 flat angles C4'-P-C4' energy: -39.665 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -55.826 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -624.050974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.050974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.125728 (E_RNA) where: Base-Base interactions energy: -435.998 where: short stacking energy: -196.955 Base-Backbone interact. energy: -0.327 local terms energy: -187.800500 where: bonds (distance) C4'-P energy: -36.339 bonds (distance) P-C4' energy: -34.510 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -55.848 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -616.387096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.387096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.649676 (E_RNA) where: Base-Base interactions energy: -427.593 where: short stacking energy: -185.130 Base-Backbone interact. energy: -1.616 local terms energy: -187.440423 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -36.945 flat angles C4'-P-C4' energy: -40.011 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -55.240 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -609.965243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.965243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.965243 (E_RNA) where: Base-Base interactions energy: -425.267 where: short stacking energy: -181.829 Base-Backbone interact. energy: -0.009 local terms energy: -184.689111 where: bonds (distance) C4'-P energy: -33.460 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -36.081 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -56.933 Dist. restrs. and SS energy: -0.000 (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: 418 Temperature: 1.100000 Total energy: -585.196820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.196820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.203298 (E_RNA) where: Base-Base interactions energy: -407.065 where: short stacking energy: -167.190 Base-Backbone interact. energy: -1.351 local terms energy: -176.787451 where: bonds (distance) C4'-P energy: -32.974 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -37.947 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -53.214 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: 1 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -592.029586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.029586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.157535 (E_RNA) where: Base-Base interactions energy: -416.182 where: short stacking energy: -183.326 Base-Backbone interact. energy: -0.569 local terms energy: -175.406386 where: bonds (distance) C4'-P energy: -35.138 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -51.497 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -513.251591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.251591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.271724 (E_RNA) where: Base-Base interactions energy: -350.196 where: short stacking energy: -155.769 Base-Backbone interact. energy: -0.358 local terms energy: -162.717881 where: bonds (distance) C4'-P energy: -33.528 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -46.674 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -465.306117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.306117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.665395 (E_RNA) where: Base-Base interactions energy: -323.588 where: short stacking energy: -147.584 Base-Backbone interact. energy: -0.503 local terms energy: -141.575076 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -39.237 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -464.909682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.909682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.296428 (E_RNA) where: Base-Base interactions energy: -316.904 where: short stacking energy: -149.150 Base-Backbone interact. energy: -0.813 local terms energy: -147.579469 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -35.775 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -37.223 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: 5 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -307.011678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.011678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.529678 (E_RNA) where: Base-Base interactions energy: -187.583 where: short stacking energy: -94.930 Base-Backbone interact. energy: -0.139 local terms energy: -119.808282 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -22.455 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: 419 Temperature: 0.900000 Total energy: -636.880673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.880673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.900059 (E_RNA) where: Base-Base interactions energy: -449.189 where: short stacking energy: -201.574 Base-Backbone interact. energy: -0.231 local terms energy: -187.480164 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -34.821 flat angles C4'-P-C4' energy: -39.900 flat angles P-C4'-P energy: -30.671 tors. eta vs tors. theta energy: -57.252 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: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -610.777255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.777255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.915424 (E_RNA) where: Base-Base interactions energy: -427.162 where: short stacking energy: -188.282 Base-Backbone interact. energy: -1.011 local terms energy: -182.742941 where: bonds (distance) C4'-P energy: -36.141 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -39.470 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -53.458 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: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -613.736726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.736726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.857409 (E_RNA) where: Base-Base interactions energy: -434.892 where: short stacking energy: -186.038 Base-Backbone interact. energy: -0.416 local terms energy: -178.549659 where: bonds (distance) C4'-P energy: -30.576 bonds (distance) P-C4' energy: -35.187 flat angles C4'-P-C4' energy: -38.550 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -603.095877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.095877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.189388 (E_RNA) where: Base-Base interactions energy: -430.499 where: short stacking energy: -190.725 Base-Backbone interact. energy: -0.492 local terms energy: -172.198235 where: bonds (distance) C4'-P energy: -31.922 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -53.059 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -581.990925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.990925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.084099 (E_RNA) where: Base-Base interactions energy: -405.202 where: short stacking energy: -184.394 Base-Backbone interact. energy: -0.457 local terms energy: -176.425629 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -38.456 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -52.523 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: 419 Temperature: 1.150000 Total energy: -549.854295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.854295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.230885 (E_RNA) where: Base-Base interactions energy: -384.257 where: short stacking energy: -187.436 Base-Backbone interact. energy: -0.849 local terms energy: -165.125374 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -36.563 flat angles C4'-P-C4' energy: -35.509 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -524.298874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.298874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.448745 (E_RNA) where: Base-Base interactions energy: -375.325 where: short stacking energy: -165.968 Base-Backbone interact. energy: 0.406 local terms energy: -149.529506 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -479.131889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.131889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.131889 (E_RNA) where: Base-Base interactions energy: -346.387 where: short stacking energy: -151.515 Base-Backbone interact. energy: -0.057 local terms energy: -132.687417 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -15.433 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -39.795 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -438.829418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.829418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.358869 (E_RNA) where: Base-Base interactions energy: -303.989 where: short stacking energy: -131.966 Base-Backbone interact. energy: -1.103 local terms energy: -134.266331 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -32.640 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: 10, replica: 5 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -322.939775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.939775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.998822 (E_RNA) where: Base-Base interactions energy: -212.089 where: short stacking energy: -97.231 Base-Backbone interact. energy: -0.513 local terms energy: -110.397624 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -14.556 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: 420 Temperature: 0.900000 Total energy: -629.326622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.326622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.408666 (E_RNA) where: Base-Base interactions energy: -437.298 where: short stacking energy: -195.037 Base-Backbone interact. energy: -1.828 local terms energy: -190.282260 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -36.554 flat angles C4'-P-C4' energy: -39.827 flat angles P-C4'-P energy: -29.149 tors. eta vs tors. theta energy: -55.294 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -622.336595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.336595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.353406 (E_RNA) where: Base-Base interactions energy: -436.090 where: short stacking energy: -186.183 Base-Backbone interact. energy: -0.895 local terms energy: -185.368226 where: bonds (distance) C4'-P energy: -32.431 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -40.732 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -54.909 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: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -621.657907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.657907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.680936 (E_RNA) where: Base-Base interactions energy: -445.692 where: short stacking energy: -193.408 Base-Backbone interact. energy: -0.378 local terms energy: -175.611509 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -37.946 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -52.663 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: 10 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -606.020405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.020405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.240668 (E_RNA) where: Base-Base interactions energy: -431.351 where: short stacking energy: -195.553 Base-Backbone interact. energy: -0.494 local terms energy: -174.395715 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -35.437 flat angles C4'-P-C4' energy: -36.818 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -52.454 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: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -590.743997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.743997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.980278 (E_RNA) where: Base-Base interactions energy: -409.033 where: short stacking energy: -178.660 Base-Backbone interact. energy: 0.005 local terms energy: -181.951529 where: bonds (distance) C4'-P energy: -34.435 bonds (distance) P-C4' energy: -34.577 flat angles C4'-P-C4' energy: -38.552 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -52.523 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -558.885680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.885680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.011896 (E_RNA) where: Base-Base interactions energy: -391.879 where: short stacking energy: -174.213 Base-Backbone interact. energy: -0.275 local terms energy: -166.858518 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -34.066 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -46.411 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: 7 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -475.198898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.198898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.514070 (E_RNA) where: Base-Base interactions energy: -333.260 where: short stacking energy: -151.175 Base-Backbone interact. energy: -1.181 local terms energy: -141.072539 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -33.861 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: 8, replica: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -494.515403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.515403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.763988 (E_RNA) where: Base-Base interactions energy: -336.340 where: short stacking energy: -147.452 Base-Backbone interact. energy: -2.524 local terms energy: -155.899046 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -35.419 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -43.776 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: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -455.814423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.814423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.879632 (E_RNA) where: Base-Base interactions energy: -329.064 where: short stacking energy: -145.445 Base-Backbone interact. energy: -0.747 local terms energy: -126.068372 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -5.372 tors. eta vs tors. theta energy: -39.257 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -300.039768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.039768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.223906 (E_RNA) where: Base-Base interactions energy: -198.134 where: short stacking energy: -88.005 Base-Backbone interact. energy: 2.116 local terms energy: -104.205692 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -15.815 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -629.303280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.303280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.339519 (E_RNA) where: Base-Base interactions energy: -438.292 where: short stacking energy: -197.589 Base-Backbone interact. energy: 0.279 local terms energy: -191.326693 where: bonds (distance) C4'-P energy: -35.330 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -38.925 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -57.196 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -624.265780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.265780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.572236 (E_RNA) where: Base-Base interactions energy: -431.058 where: short stacking energy: -192.417 Base-Backbone interact. energy: -0.302 local terms energy: -193.212228 where: bonds (distance) C4'-P energy: -33.737 bonds (distance) P-C4' energy: -36.393 flat angles C4'-P-C4' energy: -41.531 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -55.200 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -616.312468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.312468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.494057 (E_RNA) where: Base-Base interactions energy: -435.657 where: short stacking energy: -190.492 Base-Backbone interact. energy: -0.699 local terms energy: -180.138620 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -31.856 flat angles C4'-P-C4' energy: -39.345 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -52.581 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -601.672142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.672142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.748938 (E_RNA) where: Base-Base interactions energy: -425.602 where: short stacking energy: -190.948 Base-Backbone interact. energy: -1.518 local terms energy: -174.629534 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -39.031 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -52.799 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -593.407279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.407279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.766407 (E_RNA) where: Base-Base interactions energy: -410.707 where: short stacking energy: -182.813 Base-Backbone interact. energy: 1.089 local terms energy: -184.148694 where: bonds (distance) C4'-P energy: -36.206 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -36.928 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -52.654 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: 1 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -580.709397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.709397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.176479 (E_RNA) where: Base-Base interactions energy: -399.838 where: short stacking energy: -178.778 Base-Backbone interact. energy: -0.316 local terms energy: -181.022870 where: bonds (distance) C4'-P energy: -34.207 bonds (distance) P-C4' energy: -32.884 flat angles C4'-P-C4' energy: -39.334 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -50.339 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: 7, replica: 7 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -504.270827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.270827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.507367 (E_RNA) where: Base-Base interactions energy: -339.688 where: short stacking energy: -164.206 Base-Backbone interact. energy: -0.501 local terms energy: -164.317616 where: bonds (distance) C4'-P energy: -33.608 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -43.718 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -521.529897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.529897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.612548 (E_RNA) where: Base-Base interactions energy: -357.635 where: short stacking energy: -165.866 Base-Backbone interact. energy: -1.501 local terms energy: -162.476037 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -43.023 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -440.983092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.983092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.238196 (E_RNA) where: Base-Base interactions energy: -305.361 where: short stacking energy: -133.941 Base-Backbone interact. energy: -1.174 local terms energy: -134.703033 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -40.727 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -322.025473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.025473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.312481 (E_RNA) where: Base-Base interactions energy: -210.367 where: short stacking energy: -113.805 Base-Backbone interact. energy: -0.663 local terms energy: -111.282356 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: -26.283 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -623.872826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.872826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.937215 (E_RNA) where: Base-Base interactions energy: -444.102 where: short stacking energy: -195.838 Base-Backbone interact. energy: -0.070 local terms energy: -179.764952 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -32.568 flat angles C4'-P-C4' energy: -38.003 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -52.411 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -620.905988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.905988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.992140 (E_RNA) where: Base-Base interactions energy: -445.450 where: short stacking energy: -190.833 Base-Backbone interact. energy: -0.641 local terms energy: -174.901942 where: bonds (distance) C4'-P energy: -32.456 bonds (distance) P-C4' energy: -33.366 flat angles C4'-P-C4' energy: -36.109 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -51.959 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: 422 Temperature: 1.000000 Total energy: -616.290275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.290275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.506446 (E_RNA) where: Base-Base interactions energy: -433.821 where: short stacking energy: -181.033 Base-Backbone interact. energy: 0.183 local terms energy: -182.867945 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -34.947 flat angles C4'-P-C4' energy: -36.915 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -52.946 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: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -604.386889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.386889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.436232 (E_RNA) where: Base-Base interactions energy: -419.238 where: short stacking energy: -189.840 Base-Backbone interact. energy: -0.092 local terms energy: -185.106081 where: bonds (distance) C4'-P energy: -34.071 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -39.824 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -55.072 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: 422 Temperature: 1.100000 Total energy: -597.052289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.052289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.112909 (E_RNA) where: Base-Base interactions energy: -419.081 where: short stacking energy: -182.205 Base-Backbone interact. energy: -0.346 local terms energy: -177.685180 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -32.567 flat angles C4'-P-C4' energy: -38.303 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -51.806 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: 10 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -586.226612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.226612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.295592 (E_RNA) where: Base-Base interactions energy: -416.144 where: short stacking energy: -172.513 Base-Backbone interact. energy: -0.295 local terms energy: -169.856125 where: bonds (distance) C4'-P energy: -32.770 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -51.783 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: 7 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -478.263886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.263886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.407896 (E_RNA) where: Base-Base interactions energy: -330.960 where: short stacking energy: -142.627 Base-Backbone interact. energy: -1.051 local terms energy: -146.396801 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -32.743 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -40.664 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: 9 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -539.377098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.377098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.999293 (E_RNA) where: Base-Base interactions energy: -377.646 where: short stacking energy: -176.418 Base-Backbone interact. energy: 0.296 local terms energy: -162.649414 where: bonds (distance) C4'-P energy: -33.462 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -36.512 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -47.282 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: 9, replica: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -463.156387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.156387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.516509 (E_RNA) where: Base-Base interactions energy: -319.940 where: short stacking energy: -142.443 Base-Backbone interact. energy: -0.599 local terms energy: -142.977434 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -32.543 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -32.536 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -343.621209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.621209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.665218 (E_RNA) where: Base-Base interactions energy: -219.305 where: short stacking energy: -111.390 Base-Backbone interact. energy: -0.335 local terms energy: -124.025221 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -16.937 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: 423 Temperature: 0.900000 Total energy: -628.916382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.916382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.095788 (E_RNA) where: Base-Base interactions energy: -434.781 where: short stacking energy: -197.163 Base-Backbone interact. energy: -0.007 local terms energy: -194.307692 where: bonds (distance) C4'-P energy: -36.714 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -39.229 flat angles P-C4'-P energy: -33.262 tors. eta vs tors. theta energy: -54.445 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: 2, replica: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -622.190758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.190758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.201039 (E_RNA) where: Base-Base interactions energy: -435.341 where: short stacking energy: -187.878 Base-Backbone interact. energy: -0.031 local terms energy: -186.829229 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -39.072 flat angles C4'-P-C4' energy: -37.591 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -53.402 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: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -605.720309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.720309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.048795 (E_RNA) where: Base-Base interactions energy: -419.914 where: short stacking energy: -183.680 Base-Backbone interact. energy: 0.706 local terms energy: -186.840453 where: bonds (distance) C4'-P energy: -37.257 bonds (distance) P-C4' energy: -33.533 flat angles C4'-P-C4' energy: -37.139 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -53.713 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: 4 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -596.555217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.555217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.677078 (E_RNA) where: Base-Base interactions energy: -421.639 where: short stacking energy: -187.022 Base-Backbone interact. energy: -0.242 local terms energy: -174.796303 where: bonds (distance) C4'-P energy: -33.314 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -53.752 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: 423 Temperature: 1.100000 Total energy: -605.092310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.092310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.234719 (E_RNA) where: Base-Base interactions energy: -434.415 where: short stacking energy: -184.785 Base-Backbone interact. energy: -0.946 local terms energy: -169.874257 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -38.798 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -51.235 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -573.362045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.362045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.380751 (E_RNA) where: Base-Base interactions energy: -408.173 where: short stacking energy: -171.341 Base-Backbone interact. energy: -1.110 local terms energy: -164.097229 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -52.127 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: 7 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -479.635833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.635833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.715142 (E_RNA) where: Base-Base interactions energy: -337.508 where: short stacking energy: -154.120 Base-Backbone interact. energy: -1.758 local terms energy: -140.449089 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -36.191 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: 3 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -457.406653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.406653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.459096 (E_RNA) where: Base-Base interactions energy: -319.832 where: short stacking energy: -137.309 Base-Backbone interact. energy: -0.617 local terms energy: -137.010033 where: bonds (distance) C4'-P energy: -32.746 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -34.906 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -455.856917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.856917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.248684 (E_RNA) where: Base-Base interactions energy: -312.168 where: short stacking energy: -148.042 Base-Backbone interact. energy: -0.907 local terms energy: -143.174121 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -32.652 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -34.149 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: 423 Temperature: 1.350000 Total energy: -344.406042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.406042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.885459 (E_RNA) where: Base-Base interactions energy: -220.501 where: short stacking energy: -117.530 Base-Backbone interact. energy: -1.246 local terms energy: -123.138811 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -26.540 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: 2 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -627.603554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.603554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.701179 (E_RNA) where: Base-Base interactions energy: -443.048 where: short stacking energy: -192.636 Base-Backbone interact. energy: -0.645 local terms energy: -184.008596 where: bonds (distance) C4'-P energy: -32.828 bonds (distance) P-C4' energy: -33.823 flat angles C4'-P-C4' energy: -40.919 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -51.854 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: 6 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -625.713808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.713808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.824795 (E_RNA) where: Base-Base interactions energy: -428.162 where: short stacking energy: -191.807 Base-Backbone interact. energy: -0.267 local terms energy: -197.395552 where: bonds (distance) C4'-P energy: -37.228 bonds (distance) P-C4' energy: -36.010 flat angles C4'-P-C4' energy: -40.047 flat angles P-C4'-P energy: -29.977 tors. eta vs tors. theta energy: -54.134 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -609.678098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.678098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.884869 (E_RNA) where: Base-Base interactions energy: -437.876 where: short stacking energy: -193.553 Base-Backbone interact. energy: -0.909 local terms energy: -171.100203 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -35.400 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -53.222 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -594.249993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.249993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.249993 (E_RNA) where: Base-Base interactions energy: -419.074 where: short stacking energy: -184.820 Base-Backbone interact. energy: -0.167 local terms energy: -175.009436 where: bonds (distance) C4'-P energy: -32.864 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -52.173 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -578.765086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.765086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.817805 (E_RNA) where: Base-Base interactions energy: -421.062 where: short stacking energy: -175.480 Base-Backbone interact. energy: -0.036 local terms energy: -158.719571 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -592.129421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.129421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.288611 (E_RNA) where: Base-Base interactions energy: -424.268 where: short stacking energy: -187.952 Base-Backbone interact. energy: -0.587 local terms energy: -167.433268 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -38.018 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -54.331 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: 7 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -510.565967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.565967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.667583 (E_RNA) where: Base-Base interactions energy: -357.372 where: short stacking energy: -147.759 Base-Backbone interact. energy: -0.727 local terms energy: -152.568978 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -39.678 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -446.280845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.280845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.342769 (E_RNA) where: Base-Base interactions energy: -303.756 where: short stacking energy: -140.921 Base-Backbone interact. energy: -0.126 local terms energy: -142.460412 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -33.687 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -35.484 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -442.348469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.348469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.403377 (E_RNA) where: Base-Base interactions energy: -305.723 where: short stacking energy: -134.849 Base-Backbone interact. energy: -1.407 local terms energy: -135.273857 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -38.564 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -290.186214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.186214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.651678 (E_RNA) where: Base-Base interactions energy: -169.130 where: short stacking energy: -88.616 Base-Backbone interact. energy: 0.130 local terms energy: -121.652176 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -16.033 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: 1, replica: 2 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -640.653915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.653915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.680946 (E_RNA) where: Base-Base interactions energy: -457.911 where: short stacking energy: -195.573 Base-Backbone interact. energy: -0.976 local terms energy: -181.793803 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -32.110 flat angles C4'-P-C4' energy: -37.534 flat angles P-C4'-P energy: -31.016 tors. eta vs tors. theta energy: -53.366 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -635.340712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.340712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.371190 (E_RNA) where: Base-Base interactions energy: -446.262 where: short stacking energy: -195.932 Base-Backbone interact. energy: -0.354 local terms energy: -188.754706 where: bonds (distance) C4'-P energy: -34.636 bonds (distance) P-C4' energy: -35.952 flat angles C4'-P-C4' energy: -36.812 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -56.251 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -616.411927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.411927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.542771 (E_RNA) where: Base-Base interactions energy: -431.444 where: short stacking energy: -186.101 Base-Backbone interact. energy: -0.417 local terms energy: -184.682341 where: bonds (distance) C4'-P energy: -31.186 bonds (distance) P-C4' energy: -37.944 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -28.082 tors. eta vs tors. theta energy: -52.792 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: 1 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -594.955364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.955364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.069143 (E_RNA) where: Base-Base interactions energy: -419.589 where: short stacking energy: -191.780 Base-Backbone interact. energy: -1.088 local terms energy: -174.392727 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -35.835 flat angles C4'-P-C4' energy: -36.097 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -584.723658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.723658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.810950 (E_RNA) where: Base-Base interactions energy: -411.468 where: short stacking energy: -177.998 Base-Backbone interact. energy: -0.003 local terms energy: -173.339255 where: bonds (distance) C4'-P energy: -29.313 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -28.844 tors. eta vs tors. theta energy: -51.247 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -574.759670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.759670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.031388 (E_RNA) where: Base-Base interactions energy: -400.121 where: short stacking energy: -178.789 Base-Backbone interact. energy: -0.261 local terms energy: -174.650029 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -33.978 flat angles C4'-P-C4' energy: -39.092 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -468.768094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.768094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.802617 (E_RNA) where: Base-Base interactions energy: -330.328 where: short stacking energy: -135.921 Base-Backbone interact. energy: 0.832 local terms energy: -139.306286 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -34.753 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: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -448.522673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.522673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.048885 (E_RNA) where: Base-Base interactions energy: -312.700 where: short stacking energy: -138.048 Base-Backbone interact. energy: -0.867 local terms energy: -135.481730 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -34.801 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: 425 Temperature: 1.300000 Total energy: -436.507943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.507943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.522139 (E_RNA) where: Base-Base interactions energy: -307.911 where: short stacking energy: -142.383 Base-Backbone interact. energy: -0.819 local terms energy: -127.791912 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -39.882 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: 425 Temperature: 1.350000 Total energy: -308.284443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.284443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.299404 (E_RNA) where: Base-Base interactions energy: -189.238 where: short stacking energy: -90.706 Base-Backbone interact. energy: 2.052 local terms energy: -121.114313 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -15.528 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -622.685582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.685582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.845948 (E_RNA) where: Base-Base interactions energy: -434.629 where: short stacking energy: -175.124 Base-Backbone interact. energy: -0.026 local terms energy: -188.190452 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -36.400 flat angles C4'-P-C4' energy: -40.247 flat angles P-C4'-P energy: -31.326 tors. eta vs tors. theta energy: -50.393 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: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -630.909828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.909828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.968659 (E_RNA) where: Base-Base interactions energy: -439.532 where: short stacking energy: -197.820 Base-Backbone interact. energy: -0.530 local terms energy: -190.907361 where: bonds (distance) C4'-P energy: -37.200 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -42.407 flat angles P-C4'-P energy: -28.762 tors. eta vs tors. theta energy: -53.471 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -611.770261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.770261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.005164 (E_RNA) where: Base-Base interactions energy: -432.280 where: short stacking energy: -189.510 Base-Backbone interact. energy: -0.496 local terms energy: -179.228351 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -32.931 flat angles C4'-P-C4' energy: -37.792 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -53.950 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: 426 Temperature: 1.050000 Total energy: -619.415487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.415487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.482128 (E_RNA) where: Base-Base interactions energy: -432.647 where: short stacking energy: -196.955 Base-Backbone interact. energy: -0.216 local terms energy: -186.619202 where: bonds (distance) C4'-P energy: -34.828 bonds (distance) P-C4' energy: -36.730 flat angles C4'-P-C4' energy: -38.408 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -55.762 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -597.757246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.757246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.828524 (E_RNA) where: Base-Base interactions energy: -416.317 where: short stacking energy: -181.852 Base-Backbone interact. energy: -0.547 local terms energy: -180.964275 where: bonds (distance) C4'-P energy: -34.029 bonds (distance) P-C4' energy: -35.679 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -51.935 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: 426 Temperature: 1.150000 Total energy: -579.399843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.399843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.533530 (E_RNA) where: Base-Base interactions energy: -402.983 where: short stacking energy: -179.585 Base-Backbone interact. energy: -1.644 local terms energy: -174.905631 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -34.373 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -471.772841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.772841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.793045 (E_RNA) where: Base-Base interactions energy: -332.718 where: short stacking energy: -145.560 Base-Backbone interact. energy: 1.114 local terms energy: -140.189179 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -40.722 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -447.365072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.365072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.455808 (E_RNA) where: Base-Base interactions energy: -306.893 where: short stacking energy: -137.892 Base-Backbone interact. energy: -0.250 local terms energy: -140.312871 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -29.246 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: 426 Temperature: 1.300000 Total energy: -458.187593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.187593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.629730 (E_RNA) where: Base-Base interactions energy: -311.074 where: short stacking energy: -139.246 Base-Backbone interact. energy: -0.423 local terms energy: -147.132092 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -42.444 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: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -312.553924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.553924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.168590 (E_RNA) where: Base-Base interactions energy: -203.921 where: short stacking energy: -102.022 Base-Backbone interact. energy: 1.310 local terms energy: -110.558077 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -19.391 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -626.379213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.379213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.472132 (E_RNA) where: Base-Base interactions energy: -445.810 where: short stacking energy: -201.136 Base-Backbone interact. energy: -0.727 local terms energy: -179.935424 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -38.804 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -53.783 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: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -628.890415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.890415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.972863 (E_RNA) where: Base-Base interactions energy: -448.620 where: short stacking energy: -193.104 Base-Backbone interact. energy: -0.403 local terms energy: -179.950360 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -36.543 flat angles C4'-P-C4' energy: -40.948 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -53.406 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -614.521476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.521476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.638106 (E_RNA) where: Base-Base interactions energy: -435.935 where: short stacking energy: -195.820 Base-Backbone interact. energy: -0.621 local terms energy: -178.081726 where: bonds (distance) C4'-P energy: -34.494 bonds (distance) P-C4' energy: -34.724 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -51.601 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: 10 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -592.460435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.460435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.557669 (E_RNA) where: Base-Base interactions energy: -422.089 where: short stacking energy: -188.841 Base-Backbone interact. energy: -0.206 local terms energy: -170.263040 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -36.560 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -50.349 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: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -601.380113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.380113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.638863 (E_RNA) where: Base-Base interactions energy: -421.723 where: short stacking energy: -186.790 Base-Backbone interact. energy: -0.349 local terms energy: -179.567144 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -40.287 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -53.774 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -575.446751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.446751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.711724 (E_RNA) where: Base-Base interactions energy: -406.344 where: short stacking energy: -181.425 Base-Backbone interact. energy: -0.058 local terms energy: -169.310386 where: bonds (distance) C4'-P energy: -33.407 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -52.433 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: 3 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -474.080883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.080883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.417538 (E_RNA) where: Base-Base interactions energy: -314.655 where: short stacking energy: -152.891 Base-Backbone interact. energy: -1.220 local terms energy: -158.543091 where: bonds (distance) C4'-P energy: -33.821 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -36.566 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -38.424 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -511.527427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.527427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.698911 (E_RNA) where: Base-Base interactions energy: -356.206 where: short stacking energy: -140.891 Base-Backbone interact. energy: -1.102 local terms energy: -154.390218 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -46.435 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -446.510966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.510966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.996355 (E_RNA) where: Base-Base interactions energy: -300.165 where: short stacking energy: -133.254 Base-Backbone interact. energy: -1.416 local terms energy: -145.415195 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -35.447 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -333.456420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.456420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.667465 (E_RNA) where: Base-Base interactions energy: -214.874 where: short stacking energy: -106.879 Base-Backbone interact. energy: -0.138 local terms energy: -118.655018 where: bonds (distance) C4'-P energy: -31.143 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -22.592 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: 1, replica: 1 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -645.036825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.036825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.183626 (E_RNA) where: Base-Base interactions energy: -448.724 where: short stacking energy: -198.214 Base-Backbone interact. energy: -0.430 local terms energy: -196.029654 where: bonds (distance) C4'-P energy: -35.073 bonds (distance) P-C4' energy: -36.248 flat angles C4'-P-C4' energy: -42.728 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -55.519 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -620.509153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.509153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.541204 (E_RNA) where: Base-Base interactions energy: -439.930 where: short stacking energy: -187.597 Base-Backbone interact. energy: -0.485 local terms energy: -180.125609 where: bonds (distance) C4'-P energy: -30.145 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -37.351 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -55.444 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -616.767541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.767541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.836929 (E_RNA) where: Base-Base interactions energy: -430.996 where: short stacking energy: -193.055 Base-Backbone interact. energy: -0.286 local terms energy: -185.554850 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -38.667 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -30.416 tors. eta vs tors. theta energy: -53.530 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -606.006624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.006624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.056053 (E_RNA) where: Base-Base interactions energy: -425.951 where: short stacking energy: -194.802 Base-Backbone interact. energy: -0.172 local terms energy: -179.933441 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -34.732 flat angles C4'-P-C4' energy: -37.582 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -53.013 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: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -593.168069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.168069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.246445 (E_RNA) where: Base-Base interactions energy: -421.754 where: short stacking energy: -182.249 Base-Backbone interact. energy: -0.688 local terms energy: -170.803776 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -36.493 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -51.764 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: 428 Temperature: 1.150000 Total energy: -571.013074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.013074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.041795 (E_RNA) where: Base-Base interactions energy: -400.859 where: short stacking energy: -169.880 Base-Backbone interact. energy: -0.072 local terms energy: -170.110291 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -30.684 tors. eta vs tors. theta energy: -48.332 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: 7 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -508.933730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.933730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.133313 (E_RNA) where: Base-Base interactions energy: -358.655 where: short stacking energy: -149.226 Base-Backbone interact. energy: -0.974 local terms energy: -149.504058 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -35.630 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -42.836 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: 3 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -469.684893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.684893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.722336 (E_RNA) where: Base-Base interactions energy: -327.613 where: short stacking energy: -149.993 Base-Backbone interact. energy: -1.185 local terms energy: -140.924832 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -32.655 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -445.234901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.234901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.559486 (E_RNA) where: Base-Base interactions energy: -296.003 where: short stacking energy: -122.971 Base-Backbone interact. energy: 0.208 local terms energy: -149.764517 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -31.973 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: 10, replica: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -304.156710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.156710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.379449 (E_RNA) where: Base-Base interactions energy: -182.240 where: short stacking energy: -81.530 Base-Backbone interact. energy: -0.134 local terms energy: -122.005615 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -19.119 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -617.352976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.352976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.424686 (E_RNA) where: Base-Base interactions energy: -437.590 where: short stacking energy: -193.943 Base-Backbone interact. energy: 1.582 local terms energy: -181.416484 where: bonds (distance) C4'-P energy: -33.612 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -38.444 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -53.307 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: 10 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -639.068907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.068907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.150447 (E_RNA) where: Base-Base interactions energy: -452.750 where: short stacking energy: -197.937 Base-Backbone interact. energy: -0.613 local terms energy: -185.787678 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -35.263 flat angles C4'-P-C4' energy: -41.539 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -53.806 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -624.866945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.866945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.886692 (E_RNA) where: Base-Base interactions energy: -441.610 where: short stacking energy: -196.190 Base-Backbone interact. energy: 0.080 local terms energy: -183.356271 where: bonds (distance) C4'-P energy: -35.763 bonds (distance) P-C4' energy: -34.408 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -54.992 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -611.440527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.440527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.511593 (E_RNA) where: Base-Base interactions energy: -418.498 where: short stacking energy: -184.204 Base-Backbone interact. energy: -0.128 local terms energy: -192.885217 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -37.425 flat angles C4'-P-C4' energy: -40.256 flat angles P-C4'-P energy: -31.121 tors. eta vs tors. theta energy: -54.326 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: 429 Temperature: 1.100000 Total energy: -600.968915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.968915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.968915 (E_RNA) where: Base-Base interactions energy: -421.360 where: short stacking energy: -185.499 Base-Backbone interact. energy: -1.253 local terms energy: -178.355746 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -36.763 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -53.888 Dist. restrs. and SS energy: -0.000 (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: 429 Temperature: 1.150000 Total energy: -555.418299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.418299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.484757 (E_RNA) where: Base-Base interactions energy: -386.862 where: short stacking energy: -162.392 Base-Backbone interact. energy: -0.962 local terms energy: -167.660294 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -36.577 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -46.139 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: 429 Temperature: 1.200000 Total energy: -513.729376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.729376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.068134 (E_RNA) where: Base-Base interactions energy: -372.779 where: short stacking energy: -166.843 Base-Backbone interact. energy: -0.015 local terms energy: -141.273539 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -46.151 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -441.870812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.870812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.870812 (E_RNA) where: Base-Base interactions energy: -292.864 where: short stacking energy: -123.138 Base-Backbone interact. energy: 1.804 local terms energy: -150.810918 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -32.634 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -31.414 Dist. restrs. and SS energy: -0.000 (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: 429 Temperature: 1.300000 Total energy: -407.655617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.655617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.203843 (E_RNA) where: Base-Base interactions energy: -268.886 where: short stacking energy: -122.262 Base-Backbone interact. energy: -0.409 local terms energy: -138.908992 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -33.331 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: 10, replica: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -299.143516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.143516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.667580 (E_RNA) where: Base-Base interactions energy: -177.930 where: short stacking energy: -84.734 Base-Backbone interact. energy: -1.193 local terms energy: -120.544094 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -33.348 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -13.704 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: 10 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -631.949680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.949680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.949680 (E_RNA) where: Base-Base interactions energy: -443.142 where: short stacking energy: -195.605 Base-Backbone interact. energy: -0.107 local terms energy: -188.700155 where: bonds (distance) C4'-P energy: -33.043 bonds (distance) P-C4' energy: -34.195 flat angles C4'-P-C4' energy: -36.697 flat angles P-C4'-P energy: -30.646 tors. eta vs tors. theta energy: -54.120 Dist. restrs. and SS energy: -0.000 (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: 430 Temperature: 0.950000 Total energy: -609.842238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.842238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.931535 (E_RNA) where: Base-Base interactions energy: -426.505 where: short stacking energy: -184.597 Base-Backbone interact. energy: -0.249 local terms energy: -183.177329 where: bonds (distance) C4'-P energy: -37.270 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -37.285 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -50.356 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: 4 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -613.352715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.352715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.547291 (E_RNA) where: Base-Base interactions energy: -428.776 where: short stacking energy: -186.958 Base-Backbone interact. energy: 0.553 local terms energy: -185.324034 where: bonds (distance) C4'-P energy: -36.930 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -41.305 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -53.212 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -604.349731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.349731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.435868 (E_RNA) where: Base-Base interactions energy: -424.605 where: short stacking energy: -189.737 Base-Backbone interact. energy: -0.008 local terms energy: -179.823281 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -40.728 flat angles P-C4'-P energy: -29.069 tors. eta vs tors. theta energy: -55.402 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: 430 Temperature: 1.100000 Total energy: -581.460255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.460255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.477425 (E_RNA) where: Base-Base interactions energy: -405.372 where: short stacking energy: -171.369 Base-Backbone interact. energy: -0.486 local terms energy: -175.620183 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -33.428 flat angles C4'-P-C4' energy: -37.829 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -48.297 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: 430 Temperature: 1.150000 Total energy: -577.207094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.207094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.338174 (E_RNA) where: Base-Base interactions energy: -409.155 where: short stacking energy: -176.873 Base-Backbone interact. energy: -0.304 local terms energy: -167.879644 where: bonds (distance) C4'-P energy: -32.621 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -50.645 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: 430 Temperature: 1.200000 Total energy: -511.774525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.774525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.238867 (E_RNA) where: Base-Base interactions energy: -343.738 where: short stacking energy: -152.233 Base-Backbone interact. energy: -0.039 local terms energy: -168.462118 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -33.960 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -44.186 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -435.647014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.647014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.703407 (E_RNA) where: Base-Base interactions energy: -299.334 where: short stacking energy: -126.356 Base-Backbone interact. energy: 0.897 local terms energy: -137.266092 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -28.741 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: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -414.937316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.937316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.023246 (E_RNA) where: Base-Base interactions energy: -279.962 where: short stacking energy: -119.569 Base-Backbone interact. energy: -0.288 local terms energy: -134.773251 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -29.777 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: 5 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -302.655389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.655389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.011697 (E_RNA) where: Base-Base interactions energy: -186.381 where: short stacking energy: -96.918 Base-Backbone interact. energy: -0.091 local terms energy: -116.539342 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -16.213 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -626.977456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.977456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.027949 (E_RNA) where: Base-Base interactions energy: -441.168 where: short stacking energy: -194.006 Base-Backbone interact. energy: -0.023 local terms energy: -185.837050 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -41.505 flat angles P-C4'-P energy: -33.039 tors. eta vs tors. theta energy: -52.198 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: 431 Temperature: 0.950000 Total energy: -621.652503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.652503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.922309 (E_RNA) where: Base-Base interactions energy: -426.255 where: short stacking energy: -196.128 Base-Backbone interact. energy: -0.471 local terms energy: -195.196517 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -33.532 flat angles C4'-P-C4' energy: -41.026 flat angles P-C4'-P energy: -32.064 tors. eta vs tors. theta energy: -56.628 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: 1 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -587.829740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.829740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.992473 (E_RNA) where: Base-Base interactions energy: -408.259 where: short stacking energy: -177.832 Base-Backbone interact. energy: -0.087 local terms energy: -179.646625 where: bonds (distance) C4'-P energy: -34.766 bonds (distance) P-C4' energy: -34.422 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -53.060 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: 8 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -591.012630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.012630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.231801 (E_RNA) where: Base-Base interactions energy: -407.484 where: short stacking energy: -181.499 Base-Backbone interact. energy: -0.226 local terms energy: -183.521136 where: bonds (distance) C4'-P energy: -30.492 bonds (distance) P-C4' energy: -39.643 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -597.431024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.431024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.707101 (E_RNA) where: Base-Base interactions energy: -426.279 where: short stacking energy: -191.977 Base-Backbone interact. energy: -0.355 local terms energy: -171.073749 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -35.435 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -52.639 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -573.275262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.275262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.302336 (E_RNA) where: Base-Base interactions energy: -404.927 where: short stacking energy: -184.854 Base-Backbone interact. energy: -0.020 local terms energy: -168.355013 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -37.973 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -528.127906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.127906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.284350 (E_RNA) where: Base-Base interactions energy: -374.431 where: short stacking energy: -174.831 Base-Backbone interact. energy: -0.185 local terms energy: -153.667816 where: bonds (distance) C4'-P energy: -31.913 bonds (distance) P-C4' energy: -33.865 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -9.235 tors. eta vs tors. theta energy: -50.153 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: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -482.108704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.108704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.514251 (E_RNA) where: Base-Base interactions energy: -338.445 where: short stacking energy: -166.683 Base-Backbone interact. energy: -1.542 local terms energy: -142.527634 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -39.282 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -43.615 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: 9, replica: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -418.799637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.799637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.845421 (E_RNA) where: Base-Base interactions energy: -273.847 where: short stacking energy: -125.953 Base-Backbone interact. energy: -0.463 local terms energy: -144.535512 where: bonds (distance) C4'-P energy: -30.990 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -35.635 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -28.390 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: 5 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -320.704634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.704634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.812063 (E_RNA) where: Base-Base interactions energy: -205.218 where: short stacking energy: -90.544 Base-Backbone interact. energy: -1.900 local terms energy: -113.693848 where: bonds (distance) C4'-P energy: -30.703 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -15.991 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -629.439554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.439554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.735052 (E_RNA) where: Base-Base interactions energy: -449.471 where: short stacking energy: -191.930 Base-Backbone interact. energy: -0.181 local terms energy: -180.083621 where: bonds (distance) C4'-P energy: -32.088 bonds (distance) P-C4' energy: -35.672 flat angles C4'-P-C4' energy: -35.478 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -52.951 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -620.375402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.375402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.378917 (E_RNA) where: Base-Base interactions energy: -444.460 where: short stacking energy: -198.282 Base-Backbone interact. energy: 0.916 local terms energy: -176.834789 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -28.587 tors. eta vs tors. theta energy: -52.044 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: 432 Temperature: 1.000000 Total energy: -588.944191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.944191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.960157 (E_RNA) where: Base-Base interactions energy: -411.834 where: short stacking energy: -168.159 Base-Backbone interact. energy: -1.149 local terms energy: -175.977770 where: bonds (distance) C4'-P energy: -34.535 bonds (distance) P-C4' energy: -36.989 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -597.939456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.939456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.240479 (E_RNA) where: Base-Base interactions energy: -421.085 where: short stacking energy: -189.592 Base-Backbone interact. energy: 1.816 local terms energy: -178.971409 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -38.774 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -53.491 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -602.266160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.266160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.309865 (E_RNA) where: Base-Base interactions energy: -425.997 where: short stacking energy: -181.344 Base-Backbone interact. energy: -0.254 local terms energy: -176.059050 where: bonds (distance) C4'-P energy: -32.289 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -39.487 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -51.922 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -566.270869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.270869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.328191 (E_RNA) where: Base-Base interactions energy: -400.548 where: short stacking energy: -178.929 Base-Backbone interact. energy: 0.136 local terms energy: -165.915851 where: bonds (distance) C4'-P energy: -32.875 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -36.399 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -479.860885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.860885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.956335 (E_RNA) where: Base-Base interactions energy: -321.790 where: short stacking energy: -141.725 Base-Backbone interact. energy: -1.523 local terms energy: -156.643356 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -34.193 flat angles C4'-P-C4' energy: -39.292 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -39.482 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -509.761128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.761128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.959457 (E_RNA) where: Base-Base interactions energy: -357.754 where: short stacking energy: -165.342 Base-Backbone interact. energy: -0.210 local terms energy: -151.995828 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -37.597 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -40.285 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: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -394.051065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.051065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.322693 (E_RNA) where: Base-Base interactions energy: -268.138 where: short stacking energy: -121.313 Base-Backbone interact. energy: -0.287 local terms energy: -125.897936 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -27.410 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -306.863262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.863262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.918572 (E_RNA) where: Base-Base interactions energy: -205.899 where: short stacking energy: -104.261 Base-Backbone interact. energy: -0.125 local terms energy: -100.894180 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -20.108 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: 10 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -628.849580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.849580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.943079 (E_RNA) where: Base-Base interactions energy: -437.238 where: short stacking energy: -197.856 Base-Backbone interact. energy: -0.742 local terms energy: -190.963059 where: bonds (distance) C4'-P energy: -35.798 bonds (distance) P-C4' energy: -38.899 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -57.040 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: 4 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -625.629609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.629609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.841627 (E_RNA) where: Base-Base interactions energy: -438.944 where: short stacking energy: -192.104 Base-Backbone interact. energy: 0.151 local terms energy: -187.048193 where: bonds (distance) C4'-P energy: -35.142 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -38.042 flat angles P-C4'-P energy: -29.786 tors. eta vs tors. theta energy: -52.517 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -620.081732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.081732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.126647 (E_RNA) where: Base-Base interactions energy: -431.283 where: short stacking energy: -200.301 Base-Backbone interact. energy: -0.125 local terms energy: -188.718463 where: bonds (distance) C4'-P energy: -37.135 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -37.396 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -53.644 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -593.538652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.538652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.625573 (E_RNA) where: Base-Base interactions energy: -415.211 where: short stacking energy: -185.005 Base-Backbone interact. energy: -0.220 local terms energy: -178.194107 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -33.566 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -54.030 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: 433 Temperature: 1.100000 Total energy: -599.194367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.194367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.333986 (E_RNA) where: Base-Base interactions energy: -423.003 where: short stacking energy: -189.295 Base-Backbone interact. energy: -1.803 local terms energy: -174.528100 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -40.511 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -53.830 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -567.508119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.508119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.525658 (E_RNA) where: Base-Base interactions energy: -405.660 where: short stacking energy: -171.274 Base-Backbone interact. energy: -0.571 local terms energy: -161.294347 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -45.146 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -471.795978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.795978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.280367 (E_RNA) where: Base-Base interactions energy: -327.079 where: short stacking energy: -144.532 Base-Backbone interact. energy: -1.394 local terms energy: -143.807367 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -38.471 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: 7 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -498.124501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.124501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.220554 (E_RNA) where: Base-Base interactions energy: -352.389 where: short stacking energy: -152.126 Base-Backbone interact. energy: -0.329 local terms energy: -145.502227 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -44.673 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: 9 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -403.634849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.634849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.714703 (E_RNA) where: Base-Base interactions energy: -276.509 where: short stacking energy: -122.873 Base-Backbone interact. energy: -0.220 local terms energy: -126.985675 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -26.558 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: 433 Temperature: 1.350000 Total energy: -317.222633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.222633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.316273 (E_RNA) where: Base-Base interactions energy: -197.871 where: short stacking energy: -75.447 Base-Backbone interact. energy: 0.218 local terms energy: -119.663811 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -18.473 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -633.332894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.332894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.636863 (E_RNA) where: Base-Base interactions energy: -447.675 where: short stacking energy: -197.148 Base-Backbone interact. energy: -0.894 local terms energy: -185.068450 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -34.766 flat angles C4'-P-C4' energy: -36.826 flat angles P-C4'-P energy: -29.709 tors. eta vs tors. theta energy: -55.824 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -621.038835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.038835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.067169 (E_RNA) where: Base-Base interactions energy: -435.178 where: short stacking energy: -191.620 Base-Backbone interact. energy: -0.022 local terms energy: -185.866620 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -35.144 flat angles C4'-P-C4' energy: -40.276 flat angles P-C4'-P energy: -29.515 tors. eta vs tors. theta energy: -55.039 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: 8 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -622.075425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.075425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.178004 (E_RNA) where: Base-Base interactions energy: -428.643 where: short stacking energy: -194.419 Base-Backbone interact. energy: -0.039 local terms energy: -193.496311 where: bonds (distance) C4'-P energy: -34.857 bonds (distance) P-C4' energy: -34.205 flat angles C4'-P-C4' energy: -38.765 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -57.098 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: 1 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -587.785289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.785289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.796132 (E_RNA) where: Base-Base interactions energy: -413.779 where: short stacking energy: -194.348 Base-Backbone interact. energy: -0.129 local terms energy: -173.887486 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -41.664 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -54.816 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -604.196531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.196531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.389639 (E_RNA) where: Base-Base interactions energy: -425.885 where: short stacking energy: -194.367 Base-Backbone interact. energy: -0.461 local terms energy: -178.044238 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -55.698 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: 6, replica: 2 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -574.132867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.132867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.181434 (E_RNA) where: Base-Base interactions energy: -403.829 where: short stacking energy: -183.609 Base-Backbone interact. energy: -0.636 local terms energy: -169.716462 where: bonds (distance) C4'-P energy: -31.080 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -52.311 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: 7 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -524.375043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.375043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.527146 (E_RNA) where: Base-Base interactions energy: -357.952 where: short stacking energy: -164.862 Base-Backbone interact. energy: -1.385 local terms energy: -165.189398 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -471.189816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.189816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.370136 (E_RNA) where: Base-Base interactions energy: -312.387 where: short stacking energy: -139.752 Base-Backbone interact. energy: -1.231 local terms energy: -157.752738 where: bonds (distance) C4'-P energy: -33.280 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -36.149 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -39.504 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: 434 Temperature: 1.300000 Total energy: -416.581199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.581199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.016086 (E_RNA) where: Base-Base interactions energy: -282.876 where: short stacking energy: -126.650 Base-Backbone interact. energy: 3.835 local terms energy: -137.976047 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -34.243 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -28.427 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -303.427345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.427345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.686380 (E_RNA) where: Base-Base interactions energy: -189.808 where: short stacking energy: -81.866 Base-Backbone interact. energy: -0.403 local terms energy: -113.475846 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -33.564 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -10.751 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: 10 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -627.729230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.729230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.742153 (E_RNA) where: Base-Base interactions energy: -448.914 where: short stacking energy: -193.075 Base-Backbone interact. energy: 0.345 local terms energy: -179.173223 where: bonds (distance) C4'-P energy: -36.302 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -36.577 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -52.889 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: 8 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -623.982306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.982306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.088763 (E_RNA) where: Base-Base interactions energy: -436.947 where: short stacking energy: -197.464 Base-Backbone interact. energy: -0.229 local terms energy: -186.912017 where: bonds (distance) C4'-P energy: -33.735 bonds (distance) P-C4' energy: -33.960 flat angles C4'-P-C4' energy: -40.191 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -51.796 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: 435 Temperature: 1.000000 Total energy: -615.194164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.194164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.219761 (E_RNA) where: Base-Base interactions energy: -426.404 where: short stacking energy: -189.721 Base-Backbone interact. energy: -0.732 local terms energy: -188.084446 where: bonds (distance) C4'-P energy: -30.989 bonds (distance) P-C4' energy: -35.306 flat angles C4'-P-C4' energy: -42.434 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -52.452 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -601.917102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.917102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.197526 (E_RNA) where: Base-Base interactions energy: -437.706 where: short stacking energy: -193.710 Base-Backbone interact. energy: -0.779 local terms energy: -163.711988 where: bonds (distance) C4'-P energy: -31.226 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -48.361 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: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -605.630168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.630168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.643777 (E_RNA) where: Base-Base interactions energy: -420.602 where: short stacking energy: -181.528 Base-Backbone interact. energy: 0.020 local terms energy: -185.060910 where: bonds (distance) C4'-P energy: -30.344 bonds (distance) P-C4' energy: -36.698 flat angles C4'-P-C4' energy: -38.987 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -53.425 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: 2 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -557.584296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.584296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.716413 (E_RNA) where: Base-Base interactions energy: -398.866 where: short stacking energy: -170.023 Base-Backbone interact. energy: 1.075 local terms energy: -159.926166 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -510.365098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.365098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.567152 (E_RNA) where: Base-Base interactions energy: -357.767 where: short stacking energy: -150.843 Base-Backbone interact. energy: -1.766 local terms energy: -151.034060 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -39.490 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: 435 Temperature: 1.250000 Total energy: -474.496655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.496655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.677321 (E_RNA) where: Base-Base interactions energy: -321.058 where: short stacking energy: -136.998 Base-Backbone interact. energy: -0.027 local terms energy: -153.592397 where: bonds (distance) C4'-P energy: -34.405 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -36.566 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -29.421 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: 435 Temperature: 1.300000 Total energy: -462.627263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.627263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.245949 (E_RNA) where: Base-Base interactions energy: -325.105 where: short stacking energy: -153.369 Base-Backbone interact. energy: -0.448 local terms energy: -137.692705 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -35.522 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -323.144232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.144232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.179335 (E_RNA) where: Base-Base interactions energy: -203.368 where: short stacking energy: -92.543 Base-Backbone interact. energy: 2.673 local terms energy: -122.484169 where: bonds (distance) C4'-P energy: -31.291 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -14.651 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: 10 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -635.801537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.801537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.801537 (E_RNA) where: Base-Base interactions energy: -444.255 where: short stacking energy: -196.581 Base-Backbone interact. energy: -0.216 local terms energy: -191.331086 where: bonds (distance) C4'-P energy: -33.041 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -40.753 flat angles P-C4'-P energy: -29.560 tors. eta vs tors. theta energy: -58.077 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -623.225165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.225165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.337502 (E_RNA) where: Base-Base interactions energy: -452.863 where: short stacking energy: -195.259 Base-Backbone interact. energy: -0.360 local terms energy: -170.114413 where: bonds (distance) C4'-P energy: -38.193 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -36.895 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -52.517 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: 6 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -611.709920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.709920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.794671 (E_RNA) where: Base-Base interactions energy: -436.866 where: short stacking energy: -186.294 Base-Backbone interact. energy: -0.918 local terms energy: -174.010680 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -599.909977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.909977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.939309 (E_RNA) where: Base-Base interactions energy: -421.760 where: short stacking energy: -173.282 Base-Backbone interact. energy: -0.322 local terms energy: -177.857259 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -35.856 flat angles P-C4'-P energy: -31.218 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -581.601139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.601139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.792448 (E_RNA) where: Base-Base interactions energy: -419.150 where: short stacking energy: -191.125 Base-Backbone interact. energy: -0.314 local terms energy: -162.328287 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -36.070 flat angles P-C4'-P energy: -27.953 tors. eta vs tors. theta energy: -50.381 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: 2 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -548.969337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.969337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.236437 (E_RNA) where: Base-Base interactions energy: -381.005 where: short stacking energy: -164.672 Base-Backbone interact. energy: 0.350 local terms energy: -168.581996 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -49.867 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: 7 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -501.596098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.596098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.935914 (E_RNA) where: Base-Base interactions energy: -359.580 where: short stacking energy: -158.703 Base-Backbone interact. energy: 1.160 local terms energy: -143.515733 where: bonds (distance) C4'-P energy: -30.663 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -36.933 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -462.563527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.563527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.613046 (E_RNA) where: Base-Base interactions energy: -315.237 where: short stacking energy: -144.628 Base-Backbone interact. energy: -2.383 local terms energy: -144.993783 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -35.520 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: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -454.850014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.850014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.007978 (E_RNA) where: Base-Base interactions energy: -315.726 where: short stacking energy: -139.542 Base-Backbone interact. energy: -0.421 local terms energy: -138.861261 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -31.896 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -36.677 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -309.696493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.696493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.797956 (E_RNA) where: Base-Base interactions energy: -212.607 where: short stacking energy: -105.040 Base-Backbone interact. energy: -0.838 local terms energy: -96.353412 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -16.887 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -17.161 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: 10 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -636.693225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.693225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.739627 (E_RNA) where: Base-Base interactions energy: -451.450 where: short stacking energy: -198.803 Base-Backbone interact. energy: -0.173 local terms energy: -185.116315 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -37.528 flat angles C4'-P-C4' energy: -37.594 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -57.579 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -618.064152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.064152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.318055 (E_RNA) where: Base-Base interactions energy: -432.588 where: short stacking energy: -183.750 Base-Backbone interact. energy: -1.407 local terms energy: -184.323160 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -36.343 flat angles P-C4'-P energy: -30.853 tors. eta vs tors. theta energy: -53.963 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: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -613.388896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.388896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.494793 (E_RNA) where: Base-Base interactions energy: -427.083 where: short stacking energy: -190.366 Base-Backbone interact. energy: -0.275 local terms energy: -186.137044 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -36.134 flat angles P-C4'-P energy: -32.981 tors. eta vs tors. theta energy: -55.442 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: 1 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -602.720742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.720742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.855874 (E_RNA) where: Base-Base interactions energy: -435.536 where: short stacking energy: -184.369 Base-Backbone interact. energy: -0.756 local terms energy: -166.564393 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -31.718 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -50.940 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: 4 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -586.149186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.149186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.337185 (E_RNA) where: Base-Base interactions energy: -416.886 where: short stacking energy: -177.638 Base-Backbone interact. energy: -0.391 local terms energy: -169.060272 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -36.921 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -53.744 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: 2 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -567.110620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.110620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.110620 (E_RNA) where: Base-Base interactions energy: -405.859 where: short stacking energy: -173.001 Base-Backbone interact. energy: -0.360 local terms energy: -160.892510 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: -0.000 (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: 437 Temperature: 1.200000 Total energy: -521.971990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.971990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.563237 (E_RNA) where: Base-Base interactions energy: -372.501 where: short stacking energy: -164.697 Base-Backbone interact. energy: -0.762 local terms energy: -149.300342 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -42.579 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -451.408810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.408810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.668664 (E_RNA) where: Base-Base interactions energy: -311.122 where: short stacking energy: -135.976 Base-Backbone interact. energy: -0.039 local terms energy: -140.507968 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -10.305 tors. eta vs tors. theta energy: -35.471 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: 9 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -486.336578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.336578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.687714 (E_RNA) where: Base-Base interactions energy: -343.770 where: short stacking energy: -142.358 Base-Backbone interact. energy: -1.316 local terms energy: -141.602023 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -47.740 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -305.706988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.706988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.753026 (E_RNA) where: Base-Base interactions energy: -184.336 where: short stacking energy: -86.034 Base-Backbone interact. energy: -0.047 local terms energy: -121.370200 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -17.354 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: 438 Temperature: 0.900000 Total energy: -637.939779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.939779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.985156 (E_RNA) where: Base-Base interactions energy: -449.239 where: short stacking energy: -194.341 Base-Backbone interact. energy: -0.280 local terms energy: -188.466516 where: bonds (distance) C4'-P energy: -32.423 bonds (distance) P-C4' energy: -34.793 flat angles C4'-P-C4' energy: -38.736 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -55.749 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: 10 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -635.106599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.106599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.343529 (E_RNA) where: Base-Base interactions energy: -451.952 where: short stacking energy: -198.987 Base-Backbone interact. energy: -0.065 local terms energy: -183.326003 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -36.545 flat angles C4'-P-C4' energy: -40.731 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -57.120 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: 1 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -598.329706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.329706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.699257 (E_RNA) where: Base-Base interactions energy: -418.647 where: short stacking energy: -184.819 Base-Backbone interact. energy: -0.278 local terms energy: -179.774240 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -33.584 flat angles C4'-P-C4' energy: -39.736 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -51.845 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: 4, replica: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -602.833986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.833986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.914153 (E_RNA) where: Base-Base interactions energy: -424.325 where: short stacking energy: -177.429 Base-Backbone interact. energy: -0.483 local terms energy: -178.106980 where: bonds (distance) C4'-P energy: -33.849 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -40.885 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -50.831 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: 438 Temperature: 1.100000 Total energy: -571.528072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.528072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.575945 (E_RNA) where: Base-Base interactions energy: -407.385 where: short stacking energy: -175.930 Base-Backbone interact. energy: -0.706 local terms energy: -163.484542 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -51.741 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -582.718835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.718835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.920609 (E_RNA) where: Base-Base interactions energy: -425.312 where: short stacking energy: -178.682 Base-Backbone interact. energy: -0.011 local terms energy: -157.597244 where: bonds (distance) C4'-P energy: -31.411 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -52.693 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -535.973384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.973384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.269124 (E_RNA) where: Base-Base interactions energy: -374.467 where: short stacking energy: -156.396 Base-Backbone interact. energy: -0.434 local terms energy: -161.367754 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -47.677 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -468.222467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.222467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.281814 (E_RNA) where: Base-Base interactions energy: -332.946 where: short stacking energy: -151.269 Base-Backbone interact. energy: -0.543 local terms energy: -134.793071 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -35.308 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: 438 Temperature: 1.300000 Total energy: -478.777771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.777771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.442278 (E_RNA) where: Base-Base interactions energy: -339.880 where: short stacking energy: -146.214 Base-Backbone interact. energy: -0.441 local terms energy: -139.120914 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -43.397 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: 10, replica: 5 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -303.315864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.315864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.712488 (E_RNA) where: Base-Base interactions energy: -186.333 where: short stacking energy: -92.284 Base-Backbone interact. energy: 0.688 local terms energy: -118.067814 where: bonds (distance) C4'-P energy: -36.914 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -21.284 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -20.355 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: 1, replica: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -619.812805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.812805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.812805 (E_RNA) where: Base-Base interactions energy: -437.697 where: short stacking energy: -193.115 Base-Backbone interact. energy: -1.561 local terms energy: -180.555187 where: bonds (distance) C4'-P energy: -32.722 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -36.536 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -55.750 Dist. restrs. and SS energy: -0.000 (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: 439 Temperature: 0.950000 Total energy: -619.496635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.496635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.884274 (E_RNA) where: Base-Base interactions energy: -435.719 where: short stacking energy: -184.199 Base-Backbone interact. energy: -0.580 local terms energy: -183.585937 where: bonds (distance) C4'-P energy: -35.585 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -36.921 flat angles P-C4'-P energy: -28.267 tors. eta vs tors. theta energy: -54.122 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -612.548499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.548499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.564889 (E_RNA) where: Base-Base interactions energy: -426.790 where: short stacking energy: -190.415 Base-Backbone interact. energy: -0.526 local terms energy: -185.249268 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -35.230 flat angles C4'-P-C4' energy: -41.180 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -51.963 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: 439 Temperature: 1.050000 Total energy: -612.216787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.216787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.331583 (E_RNA) where: Base-Base interactions energy: -427.313 where: short stacking energy: -189.052 Base-Backbone interact. energy: -0.015 local terms energy: -185.003054 where: bonds (distance) C4'-P energy: -35.407 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -38.060 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -54.061 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: 439 Temperature: 1.100000 Total energy: -565.759322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.759322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.798111 (E_RNA) where: Base-Base interactions energy: -402.175 where: short stacking energy: -179.807 Base-Backbone interact. energy: -0.607 local terms energy: -163.016210 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -32.870 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -47.592 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: 4 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -573.607485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.607485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.786963 (E_RNA) where: Base-Base interactions energy: -415.606 where: short stacking energy: -177.328 Base-Backbone interact. energy: -1.451 local terms energy: -156.729939 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -52.367 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -513.498946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.498946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.630831 (E_RNA) where: Base-Base interactions energy: -360.807 where: short stacking energy: -143.507 Base-Backbone interact. energy: -1.064 local terms energy: -151.759197 where: bonds (distance) C4'-P energy: -33.354 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -43.392 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: 3 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -472.471507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.471507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.481609 (E_RNA) where: Base-Base interactions energy: -335.602 where: short stacking energy: -143.882 Base-Backbone interact. energy: -1.309 local terms energy: -135.571028 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -38.531 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: 439 Temperature: 1.300000 Total energy: -425.513945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.513945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.515801 (E_RNA) where: Base-Base interactions energy: -295.836 where: short stacking energy: -126.535 Base-Backbone interact. energy: 0.200 local terms energy: -129.878969 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -27.263 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: 5 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -310.364522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.364522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.770128 (E_RNA) where: Base-Base interactions energy: -206.282 where: short stacking energy: -98.805 Base-Backbone interact. energy: 0.186 local terms energy: -104.673626 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -15.528 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -19.350 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: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -619.494685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.494685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.647291 (E_RNA) where: Base-Base interactions energy: -431.499 where: short stacking energy: -184.559 Base-Backbone interact. energy: -0.654 local terms energy: -187.494267 where: bonds (distance) C4'-P energy: -33.504 bonds (distance) P-C4' energy: -34.446 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -57.713 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: 440 Temperature: 0.950000 Total energy: -623.542785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.542785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.916065 (E_RNA) where: Base-Base interactions energy: -434.883 where: short stacking energy: -198.270 Base-Backbone interact. energy: -0.501 local terms energy: -188.532037 where: bonds (distance) C4'-P energy: -31.507 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -39.860 flat angles P-C4'-P energy: -31.503 tors. eta vs tors. theta energy: -56.536 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -602.849146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.849146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.933775 (E_RNA) where: Base-Base interactions energy: -432.496 where: short stacking energy: -187.874 Base-Backbone interact. energy: -0.484 local terms energy: -169.953327 where: bonds (distance) C4'-P energy: -33.308 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -46.406 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: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -597.889065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.889065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.038092 (E_RNA) where: Base-Base interactions energy: -409.248 where: short stacking energy: -188.639 Base-Backbone interact. energy: -0.003 local terms energy: -188.787014 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -33.889 flat angles C4'-P-C4' energy: -38.216 flat angles P-C4'-P energy: -33.466 tors. eta vs tors. theta energy: -55.633 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -600.503654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.503654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.503654 (E_RNA) where: Base-Base interactions energy: -433.653 where: short stacking energy: -198.084 Base-Backbone interact. energy: -0.272 local terms energy: -166.578919 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -32.424 flat angles C4'-P-C4' energy: -38.704 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -53.487 Dist. restrs. and SS energy: -0.000 (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: 440 Temperature: 1.150000 Total energy: -575.764523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.764523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.790737 (E_RNA) where: Base-Base interactions energy: -411.745 where: short stacking energy: -183.401 Base-Backbone interact. energy: -0.058 local terms energy: -163.986952 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -51.888 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: 7 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -553.267362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.267362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.324086 (E_RNA) where: Base-Base interactions energy: -388.946 where: short stacking energy: -167.687 Base-Backbone interact. energy: -0.261 local terms energy: -164.116988 where: bonds (distance) C4'-P energy: -35.692 bonds (distance) P-C4' energy: -16.588 flat angles C4'-P-C4' energy: -37.894 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -453.500544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.500544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.589230 (E_RNA) where: Base-Base interactions energy: -312.461 where: short stacking energy: -143.355 Base-Backbone interact. energy: 0.584 local terms energy: -141.711426 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -37.045 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: 440 Temperature: 1.300000 Total energy: -464.774655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.774655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.924540 (E_RNA) where: Base-Base interactions energy: -315.693 where: short stacking energy: -140.737 Base-Backbone interact. energy: -0.727 local terms energy: -148.505072 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -35.257 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: 440 Temperature: 1.350000 Total energy: -302.503486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.503486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.182388 (E_RNA) where: Base-Base interactions energy: -191.080 where: short stacking energy: -101.454 Base-Backbone interact. energy: -0.384 local terms energy: -111.717538 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -15.360 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: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -627.489316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.489316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.501063 (E_RNA) where: Base-Base interactions energy: -433.605 where: short stacking energy: -192.361 Base-Backbone interact. energy: -0.558 local terms energy: -193.337693 where: bonds (distance) C4'-P energy: -31.996 bonds (distance) P-C4' energy: -36.333 flat angles C4'-P-C4' energy: -38.784 flat angles P-C4'-P energy: -31.273 tors. eta vs tors. theta energy: -54.952 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -624.743042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.743042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.802993 (E_RNA) where: Base-Base interactions energy: -435.513 where: short stacking energy: -187.887 Base-Backbone interact. energy: -0.413 local terms energy: -188.877302 where: bonds (distance) C4'-P energy: -36.547 bonds (distance) P-C4' energy: -33.676 flat angles C4'-P-C4' energy: -36.061 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -55.314 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: 3, replica: 10 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -606.129593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.129593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.607354 (E_RNA) where: Base-Base interactions energy: -420.910 where: short stacking energy: -192.258 Base-Backbone interact. energy: -0.006 local terms energy: -185.691123 where: bonds (distance) C4'-P energy: -31.935 bonds (distance) P-C4' energy: -34.178 flat angles C4'-P-C4' energy: -37.693 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -56.242 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -601.728437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.728437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.930186 (E_RNA) where: Base-Base interactions energy: -412.870 where: short stacking energy: -176.130 Base-Backbone interact. energy: -0.561 local terms energy: -188.498497 where: bonds (distance) C4'-P energy: -35.216 bonds (distance) P-C4' energy: -36.393 flat angles C4'-P-C4' energy: -36.902 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -52.496 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: 8 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -592.542006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.542006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.708712 (E_RNA) where: Base-Base interactions energy: -408.095 where: short stacking energy: -180.138 Base-Backbone interact. energy: -0.170 local terms energy: -184.443959 where: bonds (distance) C4'-P energy: -31.009 bonds (distance) P-C4' energy: -37.518 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -31.122 tors. eta vs tors. theta energy: -51.476 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: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -571.368402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.368402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.405204 (E_RNA) where: Base-Base interactions energy: -389.036 where: short stacking energy: -169.214 Base-Backbone interact. energy: -0.093 local terms energy: -182.276132 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -34.106 flat angles C4'-P-C4' energy: -37.321 flat angles P-C4'-P energy: -29.695 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: 7, replica: 7 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -512.822863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.822863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.151767 (E_RNA) where: Base-Base interactions energy: -366.656 where: short stacking energy: -155.186 Base-Backbone interact. energy: 0.238 local terms energy: -146.734060 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -41.521 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -483.395736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.395736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.804691 (E_RNA) where: Base-Base interactions energy: -349.887 where: short stacking energy: -150.927 Base-Backbone interact. energy: -1.749 local terms energy: -132.169466 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -37.626 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: 9, replica: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -439.094937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.094937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.094937 (E_RNA) where: Base-Base interactions energy: -292.859 where: short stacking energy: -127.589 Base-Backbone interact. energy: -1.564 local terms energy: -144.672443 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -36.745 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -32.608 Dist. restrs. and SS energy: -0.000 (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: 5 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -400.793797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.793797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.861108 (E_RNA) where: Base-Base interactions energy: -282.938 where: short stacking energy: -121.592 Base-Backbone interact. energy: -0.205 local terms energy: -117.718343 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -25.296 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: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -634.302484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.302484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.348128 (E_RNA) where: Base-Base interactions energy: -444.213 where: short stacking energy: -191.738 Base-Backbone interact. energy: 0.161 local terms energy: -190.295781 where: bonds (distance) C4'-P energy: -31.134 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -40.768 flat angles P-C4'-P energy: -31.298 tors. eta vs tors. theta energy: -53.042 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: 442 Temperature: 0.950000 Total energy: -620.056311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.056311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.265597 (E_RNA) where: Base-Base interactions energy: -440.723 where: short stacking energy: -195.711 Base-Backbone interact. energy: -0.452 local terms energy: -179.089993 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -56.924 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -616.674501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.674501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.773350 (E_RNA) where: Base-Base interactions energy: -435.663 where: short stacking energy: -186.087 Base-Backbone interact. energy: 0.275 local terms energy: -181.385479 where: bonds (distance) C4'-P energy: -33.946 bonds (distance) P-C4' energy: -32.614 flat angles C4'-P-C4' energy: -36.939 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -52.474 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: 4 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -601.284877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.284877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.396665 (E_RNA) where: Base-Base interactions energy: -428.633 where: short stacking energy: -188.864 Base-Backbone interact. energy: -0.654 local terms energy: -172.109635 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -33.307 flat angles C4'-P-C4' energy: -36.896 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -54.071 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: 442 Temperature: 1.100000 Total energy: -574.477428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.477428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.568989 (E_RNA) where: Base-Base interactions energy: -400.331 where: short stacking energy: -173.811 Base-Backbone interact. energy: -0.071 local terms energy: -174.166484 where: bonds (distance) C4'-P energy: -31.506 bonds (distance) P-C4' energy: -35.180 flat angles C4'-P-C4' energy: -36.955 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -586.880246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.880246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.196826 (E_RNA) where: Base-Base interactions energy: -418.365 where: short stacking energy: -185.833 Base-Backbone interact. energy: -0.589 local terms energy: -168.242736 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -35.806 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -50.582 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: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -475.166573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.166573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.368726 (E_RNA) where: Base-Base interactions energy: -343.276 where: short stacking energy: -146.368 Base-Backbone interact. energy: -0.058 local terms energy: -132.034712 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -33.962 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -502.066478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.066478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.088741 (E_RNA) where: Base-Base interactions energy: -346.515 where: short stacking energy: -164.926 Base-Backbone interact. energy: -0.430 local terms energy: -155.143503 where: bonds (distance) C4'-P energy: -30.894 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -51.908 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -387.172347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.172347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.381475 (E_RNA) where: Base-Base interactions energy: -250.602 where: short stacking energy: -118.076 Base-Backbone interact. energy: 0.803 local terms energy: -137.581942 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -20.042 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -421.019192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.019192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.604956 (E_RNA) where: Base-Base interactions energy: -295.798 where: short stacking energy: -126.793 Base-Backbone interact. energy: -0.760 local terms energy: -125.046624 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -39.096 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: 1, replica: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -625.131955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.131955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.131955 (E_RNA) where: Base-Base interactions energy: -438.878 where: short stacking energy: -196.186 Base-Backbone interact. energy: -0.161 local terms energy: -186.092866 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -32.777 flat angles C4'-P-C4' energy: -41.479 flat angles P-C4'-P energy: -31.249 tors. eta vs tors. theta energy: -52.636 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -624.585357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.585357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.708980 (E_RNA) where: Base-Base interactions energy: -443.417 where: short stacking energy: -196.124 Base-Backbone interact. energy: -0.240 local terms energy: -181.051878 where: bonds (distance) C4'-P energy: -31.375 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -36.646 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -54.590 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: 1 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -609.190220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.190220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.226868 (E_RNA) where: Base-Base interactions energy: -430.049 where: short stacking energy: -179.258 Base-Backbone interact. energy: -0.148 local terms energy: -179.029338 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -36.585 flat angles C4'-P-C4' energy: -37.608 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -51.117 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: 443 Temperature: 1.050000 Total energy: -592.375223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.375223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.649494 (E_RNA) where: Base-Base interactions energy: -411.645 where: short stacking energy: -181.116 Base-Backbone interact. energy: -1.020 local terms energy: -179.984982 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -34.901 flat angles C4'-P-C4' energy: -35.250 flat angles P-C4'-P energy: -30.851 tors. eta vs tors. theta energy: -51.335 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -585.336925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.336925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.390147 (E_RNA) where: Base-Base interactions energy: -416.054 where: short stacking energy: -184.658 Base-Backbone interact. energy: -1.194 local terms energy: -168.142352 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -580.953041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.953041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.138575 (E_RNA) where: Base-Base interactions energy: -411.790 where: short stacking energy: -175.786 Base-Backbone interact. energy: -0.637 local terms energy: -168.711121 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -34.747 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -52.547 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -541.815502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.815502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.066712 (E_RNA) where: Base-Base interactions energy: -388.192 where: short stacking energy: -175.591 Base-Backbone interact. energy: -0.320 local terms energy: -153.555270 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -48.270 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -550.655574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.655574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.778588 (E_RNA) where: Base-Base interactions energy: -403.895 where: short stacking energy: -169.148 Base-Backbone interact. energy: 0.294 local terms energy: -147.177825 where: bonds (distance) C4'-P energy: -13.968 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -51.196 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: 5 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -405.241805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.241805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.595218 (E_RNA) where: Base-Base interactions energy: -288.054 where: short stacking energy: -126.955 Base-Backbone interact. energy: -0.616 local terms energy: -116.925530 where: bonds (distance) C4'-P energy: -32.910 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -23.923 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -333.932639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.932639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.081391 (E_RNA) where: Base-Base interactions energy: -206.216 where: short stacking energy: -98.730 Base-Backbone interact. energy: -0.737 local terms energy: -127.128359 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -24.920 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: 10 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -625.536025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.536025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.635915 (E_RNA) where: Base-Base interactions energy: -433.083 where: short stacking energy: -190.957 Base-Backbone interact. energy: -0.065 local terms energy: -192.487843 where: bonds (distance) C4'-P energy: -37.664 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -38.656 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -57.156 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -624.506124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.506124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.527739 (E_RNA) where: Base-Base interactions energy: -432.701 where: short stacking energy: -193.142 Base-Backbone interact. energy: -0.594 local terms energy: -191.232161 where: bonds (distance) C4'-P energy: -35.890 bonds (distance) P-C4' energy: -34.079 flat angles C4'-P-C4' energy: -38.737 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -55.038 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -602.734839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.734839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.919773 (E_RNA) where: Base-Base interactions energy: -421.840 where: short stacking energy: -186.576 Base-Backbone interact. energy: -1.037 local terms energy: -180.042426 where: bonds (distance) C4'-P energy: -31.287 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -39.130 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -52.132 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -601.650178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.650178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.889324 (E_RNA) where: Base-Base interactions energy: -425.002 where: short stacking energy: -185.376 Base-Backbone interact. energy: -0.010 local terms energy: -176.878081 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -57.146 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -599.547280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.547280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.202350 (E_RNA) where: Base-Base interactions energy: -419.713 where: short stacking energy: -185.072 Base-Backbone interact. energy: -0.011 local terms energy: -180.478611 where: bonds (distance) C4'-P energy: -31.478 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -37.632 flat angles P-C4'-P energy: -29.808 tors. eta vs tors. theta energy: -52.432 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -574.854304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.854304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.900299 (E_RNA) where: Base-Base interactions energy: -412.611 where: short stacking energy: -174.519 Base-Backbone interact. energy: -0.254 local terms energy: -162.035034 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -29.686 tors. eta vs tors. theta energy: -48.634 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: 7 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -566.220946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.220946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.731410 (E_RNA) where: Base-Base interactions energy: -403.486 where: short stacking energy: -187.188 Base-Backbone interact. energy: -0.016 local terms energy: -163.229826 where: bonds (distance) C4'-P energy: -31.851 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -55.507 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -545.974942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.974942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.450946 (E_RNA) where: Base-Base interactions energy: -381.668 where: short stacking energy: -171.900 Base-Backbone interact. energy: -0.207 local terms energy: -164.575839 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -51.944 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: 5 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -397.986781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.986781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.262729 (E_RNA) where: Base-Base interactions energy: -271.400 where: short stacking energy: -113.602 Base-Backbone interact. energy: 0.231 local terms energy: -127.093256 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -22.273 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: 10, replica: 3 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -335.638871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.638871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.926045 (E_RNA) where: Base-Base interactions energy: -212.938 where: short stacking energy: -101.064 Base-Backbone interact. energy: 0.457 local terms energy: -123.445633 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -23.741 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: 10 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -625.778002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.778002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.862010 (E_RNA) where: Base-Base interactions energy: -437.340 where: short stacking energy: -195.439 Base-Backbone interact. energy: -0.709 local terms energy: -187.813077 where: bonds (distance) C4'-P energy: -39.285 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -39.031 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -58.022 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: 445 Temperature: 0.950000 Total energy: -635.403758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.403758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.410929 (E_RNA) where: Base-Base interactions energy: -445.417 where: short stacking energy: -198.570 Base-Backbone interact. energy: -0.556 local terms energy: -189.437834 where: bonds (distance) C4'-P energy: -31.370 bonds (distance) P-C4' energy: -33.647 flat angles C4'-P-C4' energy: -41.235 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -55.394 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: 1 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -612.059126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.059126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.217750 (E_RNA) where: Base-Base interactions energy: -433.526 where: short stacking energy: -190.700 Base-Backbone interact. energy: -0.348 local terms energy: -178.343444 where: bonds (distance) C4'-P energy: -33.989 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -55.466 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -605.017038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.017038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.129923 (E_RNA) where: Base-Base interactions energy: -425.508 where: short stacking energy: -187.798 Base-Backbone interact. energy: -0.021 local terms energy: -179.600570 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -29.123 tors. eta vs tors. theta energy: -55.188 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: 445 Temperature: 1.100000 Total energy: -600.251952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.251952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.361450 (E_RNA) where: Base-Base interactions energy: -423.137 where: short stacking energy: -186.424 Base-Backbone interact. energy: -1.001 local terms energy: -176.223905 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -36.433 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -53.792 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -589.585839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.585839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.656022 (E_RNA) where: Base-Base interactions energy: -405.078 where: short stacking energy: -184.821 Base-Backbone interact. energy: -0.855 local terms energy: -183.723240 where: bonds (distance) C4'-P energy: -34.572 bonds (distance) P-C4' energy: -36.273 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -54.322 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -571.194694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.194694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.303098 (E_RNA) where: Base-Base interactions energy: -414.592 where: short stacking energy: -179.879 Base-Backbone interact. energy: 0.294 local terms energy: -157.005241 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -446.881275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.881275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.245769 (E_RNA) where: Base-Base interactions energy: -300.683 where: short stacking energy: -144.643 Base-Backbone interact. energy: -0.093 local terms energy: -146.469604 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -28.153 tors. eta vs tors. theta energy: -32.494 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: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -421.708352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.708352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.725468 (E_RNA) where: Base-Base interactions energy: -280.062 where: short stacking energy: -132.496 Base-Backbone interact. energy: -0.062 local terms energy: -141.601965 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -32.478 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: 3 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -328.163571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.163571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.288514 (E_RNA) where: Base-Base interactions energy: -205.896 where: short stacking energy: -89.344 Base-Backbone interact. energy: -0.735 local terms energy: -121.657235 where: bonds (distance) C4'-P energy: -32.602 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -18.227 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: 6 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -645.801269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.801269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.071256 (E_RNA) where: Base-Base interactions energy: -457.825 where: short stacking energy: -195.697 Base-Backbone interact. energy: -0.285 local terms energy: -187.961324 where: bonds (distance) C4'-P energy: -34.540 bonds (distance) P-C4' energy: -32.323 flat angles C4'-P-C4' energy: -39.092 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -53.987 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: 2, replica: 10 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -617.662645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.662645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.723505 (E_RNA) where: Base-Base interactions energy: -439.806 where: short stacking energy: -189.376 Base-Backbone interact. energy: -1.561 local terms energy: -176.357246 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -33.756 flat angles C4'-P-C4' energy: -36.623 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -55.388 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: 446 Temperature: 1.000000 Total energy: -602.593926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.593926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.736618 (E_RNA) where: Base-Base interactions energy: -427.655 where: short stacking energy: -184.638 Base-Backbone interact. energy: -0.037 local terms energy: -175.044988 where: bonds (distance) C4'-P energy: -32.574 bonds (distance) P-C4' energy: -34.528 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -52.725 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -605.215408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.215408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.304878 (E_RNA) where: Base-Base interactions energy: -432.541 where: short stacking energy: -195.468 Base-Backbone interact. energy: -0.330 local terms energy: -172.433647 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -55.609 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: 446 Temperature: 1.100000 Total energy: -594.432149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.432149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.658281 (E_RNA) where: Base-Base interactions energy: -425.962 where: short stacking energy: -183.696 Base-Backbone interact. energy: -0.450 local terms energy: -168.246634 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -38.090 flat angles P-C4'-P energy: -27.969 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -591.897510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.897510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.079105 (E_RNA) where: Base-Base interactions energy: -422.207 where: short stacking energy: -189.824 Base-Backbone interact. energy: -0.394 local terms energy: -169.478250 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -39.652 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -54.900 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: 7 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -558.248791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.248791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.507575 (E_RNA) where: Base-Base interactions energy: -407.377 where: short stacking energy: -165.414 Base-Backbone interact. energy: -1.162 local terms energy: -149.968276 where: bonds (distance) C4'-P energy: -31.727 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -47.201 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -429.726631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.726631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.698866 (E_RNA) where: Base-Base interactions energy: -291.133 where: short stacking energy: -117.528 Base-Backbone interact. energy: 0.209 local terms energy: -140.775203 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -25.572 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -353.754993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.754993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.924940 (E_RNA) where: Base-Base interactions energy: -228.456 where: short stacking energy: -103.966 Base-Backbone interact. energy: -0.808 local terms energy: -124.660739 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -25.923 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -422.074457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.074457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.794043 (E_RNA) where: Base-Base interactions energy: -284.053 where: short stacking energy: -131.705 Base-Backbone interact. energy: -1.227 local terms energy: -137.513596 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -30.715 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -636.971217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.971217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.155803 (E_RNA) where: Base-Base interactions energy: -445.501 where: short stacking energy: -196.963 Base-Backbone interact. energy: -1.265 local terms energy: -190.389468 where: bonds (distance) C4'-P energy: -30.687 bonds (distance) P-C4' energy: -34.405 flat angles C4'-P-C4' energy: -37.333 flat angles P-C4'-P energy: -31.167 tors. eta vs tors. theta energy: -56.797 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -625.389063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.389063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.558242 (E_RNA) where: Base-Base interactions energy: -443.732 where: short stacking energy: -192.672 Base-Backbone interact. energy: -0.578 local terms energy: -181.248644 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -32.368 flat angles C4'-P-C4' energy: -37.879 flat angles P-C4'-P energy: -29.935 tors. eta vs tors. theta energy: -52.419 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: 10 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -599.618855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.618855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.723955 (E_RNA) where: Base-Base interactions energy: -428.905 where: short stacking energy: -187.828 Base-Backbone interact. energy: -0.124 local terms energy: -170.695124 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -34.758 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -53.423 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: 2 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -596.334245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.334245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.510401 (E_RNA) where: Base-Base interactions energy: -416.131 where: short stacking energy: -177.760 Base-Backbone interact. energy: -0.402 local terms energy: -179.977705 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -33.323 flat angles C4'-P-C4' energy: -41.026 flat angles P-C4'-P energy: -30.002 tors. eta vs tors. theta energy: -50.765 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: 447 Temperature: 1.100000 Total energy: -596.174693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.174693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.294893 (E_RNA) where: Base-Base interactions energy: -425.684 where: short stacking energy: -180.696 Base-Backbone interact. energy: -0.429 local terms energy: -170.181629 where: bonds (distance) C4'-P energy: -30.058 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -574.996204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.996204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.046533 (E_RNA) where: Base-Base interactions energy: -418.370 where: short stacking energy: -184.933 Base-Backbone interact. energy: -0.273 local terms energy: -156.403531 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -51.030 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: 7, replica: 8 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -560.006826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.006826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.092444 (E_RNA) where: Base-Base interactions energy: -394.641 where: short stacking energy: -169.505 Base-Backbone interact. energy: -0.757 local terms energy: -164.694892 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -53.816 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: 9 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -413.959980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.959980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.019114 (E_RNA) where: Base-Base interactions energy: -271.187 where: short stacking energy: -120.991 Base-Backbone interact. energy: -0.881 local terms energy: -141.951184 where: bonds (distance) C4'-P energy: -33.512 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -28.190 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -322.787201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.787201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.814563 (E_RNA) where: Base-Base interactions energy: -212.474 where: short stacking energy: -113.608 Base-Backbone interact. energy: -2.090 local terms energy: -108.250705 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -23.317 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -316.906509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.906509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.150951 (E_RNA) where: Base-Base interactions energy: -197.800 where: short stacking energy: -92.772 Base-Backbone interact. energy: 0.466 local terms energy: -119.816847 where: bonds (distance) C4'-P energy: -32.100 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -13.522 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -635.356923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.356923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.600034 (E_RNA) where: Base-Base interactions energy: -450.223 where: short stacking energy: -193.235 Base-Backbone interact. energy: -0.180 local terms energy: -185.196931 where: bonds (distance) C4'-P energy: -34.102 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -40.714 flat angles P-C4'-P energy: -28.999 tors. eta vs tors. theta energy: -52.661 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: 6 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -625.970357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.970357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.107987 (E_RNA) where: Base-Base interactions energy: -439.351 where: short stacking energy: -196.798 Base-Backbone interact. energy: -0.587 local terms energy: -186.169916 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -36.475 flat angles C4'-P-C4' energy: -39.268 flat angles P-C4'-P energy: -30.735 tors. eta vs tors. theta energy: -51.183 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: 10 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -613.949496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.949496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.004931 (E_RNA) where: Base-Base interactions energy: -436.346 where: short stacking energy: -191.864 Base-Backbone interact. energy: -0.020 local terms energy: -177.639304 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -58.950 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: 448 Temperature: 1.050000 Total energy: -601.996498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.996498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.140358 (E_RNA) where: Base-Base interactions energy: -436.483 where: short stacking energy: -185.762 Base-Backbone interact. energy: -0.697 local terms energy: -164.960650 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -51.793 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: 7 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -572.820586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.820586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.988869 (E_RNA) where: Base-Base interactions energy: -396.166 where: short stacking energy: -170.703 Base-Backbone interact. energy: -0.402 local terms energy: -176.421202 where: bonds (distance) C4'-P energy: -31.920 bonds (distance) P-C4' energy: -33.413 flat angles C4'-P-C4' energy: -37.197 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -52.339 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: 448 Temperature: 1.150000 Total energy: -573.565329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.565329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.824943 (E_RNA) where: Base-Base interactions energy: -409.221 where: short stacking energy: -185.854 Base-Backbone interact. energy: -0.645 local terms energy: -163.958893 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -32.726 flat angles C4'-P-C4' energy: -38.367 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -581.647797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.647797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.937883 (E_RNA) where: Base-Base interactions energy: -415.971 where: short stacking energy: -179.300 Base-Backbone interact. energy: -0.304 local terms energy: -165.663458 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -36.569 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -389.387923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.387923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.554656 (E_RNA) where: Base-Base interactions energy: -276.889 where: short stacking energy: -133.822 Base-Backbone interact. energy: -0.050 local terms energy: -112.615924 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: -29.812 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: 5 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -330.246206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.246206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.508403 (E_RNA) where: Base-Base interactions energy: -198.299 where: short stacking energy: -101.589 Base-Backbone interact. energy: -1.644 local terms energy: -130.565138 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -36.128 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -16.586 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -328.153864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.153864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.574109 (E_RNA) where: Base-Base interactions energy: -204.610 where: short stacking energy: -120.569 Base-Backbone interact. energy: -0.575 local terms energy: -123.389328 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -33.459 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -20.741 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: 449 Temperature: 0.900000 Total energy: -631.743542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.743542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.792369 (E_RNA) where: Base-Base interactions energy: -444.520 where: short stacking energy: -205.124 Base-Backbone interact. energy: -0.576 local terms energy: -186.696456 where: bonds (distance) C4'-P energy: -32.436 bonds (distance) P-C4' energy: -34.760 flat angles C4'-P-C4' energy: -38.140 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -54.215 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: 6 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -621.851941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.851941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.889528 (E_RNA) where: Base-Base interactions energy: -429.352 where: short stacking energy: -189.650 Base-Backbone interact. energy: -0.004 local terms energy: -192.533700 where: bonds (distance) C4'-P energy: -33.875 bonds (distance) P-C4' energy: -40.946 flat angles C4'-P-C4' energy: -37.292 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -53.882 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: 10 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -612.239779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.239779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.255911 (E_RNA) where: Base-Base interactions energy: -421.693 where: short stacking energy: -178.116 Base-Backbone interact. energy: -0.800 local terms energy: -189.762729 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -33.399 flat angles C4'-P-C4' energy: -37.678 flat angles P-C4'-P energy: -32.541 tors. eta vs tors. theta energy: -56.550 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: 2 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -606.957677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.957677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.980119 (E_RNA) where: Base-Base interactions energy: -423.044 where: short stacking energy: -188.119 Base-Backbone interact. energy: -0.940 local terms energy: -182.996288 where: bonds (distance) C4'-P energy: -34.672 bonds (distance) P-C4' energy: -34.317 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -29.387 tors. eta vs tors. theta energy: -51.779 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: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -600.361135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.361135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.365715 (E_RNA) where: Base-Base interactions energy: -431.925 where: short stacking energy: -183.695 Base-Backbone interact. energy: -0.236 local terms energy: -168.203987 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -37.766 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -53.760 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -571.842895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.842895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.943003 (E_RNA) where: Base-Base interactions energy: -406.850 where: short stacking energy: -175.938 Base-Backbone interact. energy: -0.417 local terms energy: -164.675870 where: bonds (distance) C4'-P energy: -33.358 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -39.419 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -48.776 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: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -560.219614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.219614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.495805 (E_RNA) where: Base-Base interactions energy: -390.054 where: short stacking energy: -179.641 Base-Backbone interact. energy: -0.014 local terms energy: -170.427209 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -36.201 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -52.236 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -437.455903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.455903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.668013 (E_RNA) where: Base-Base interactions energy: -300.810 where: short stacking energy: -143.787 Base-Backbone interact. energy: -0.850 local terms energy: -136.007818 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -33.240 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -345.166114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.166114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.136615 (E_RNA) where: Base-Base interactions energy: -211.449 where: short stacking energy: -99.307 Base-Backbone interact. energy: -2.138 local terms energy: -132.549489 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -20.987 Dist. restrs. and SS energy: 0.971 (S_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: 449 Temperature: 1.350000 Total energy: -312.987089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.987089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.427871 (E_RNA) where: Base-Base interactions energy: -182.073 where: short stacking energy: -92.906 Base-Backbone interact. energy: -1.955 local terms energy: -129.399851 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -26.237 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -634.397164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.397164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.428501 (E_RNA) where: Base-Base interactions energy: -438.096 where: short stacking energy: -196.541 Base-Backbone interact. energy: -0.914 local terms energy: -195.418206 where: bonds (distance) C4'-P energy: -34.951 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -41.684 flat angles P-C4'-P energy: -32.389 tors. eta vs tors. theta energy: -54.341 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: 450 Temperature: 0.950000 Total energy: -623.146598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.146598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.263999 (E_RNA) where: Base-Base interactions energy: -435.849 where: short stacking energy: -194.431 Base-Backbone interact. energy: -0.537 local terms energy: -186.878084 where: bonds (distance) C4'-P energy: -31.898 bonds (distance) P-C4' energy: -36.857 flat angles C4'-P-C4' energy: -37.702 flat angles P-C4'-P energy: -27.647 tors. eta vs tors. theta energy: -52.774 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -612.222894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.222894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.263838 (E_RNA) where: Base-Base interactions energy: -436.369 where: short stacking energy: -193.031 Base-Backbone interact. energy: -0.175 local terms energy: -175.719457 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -40.899 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -52.760 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: 10 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -603.208825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.208825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.307510 (E_RNA) where: Base-Base interactions energy: -425.120 where: short stacking energy: -189.231 Base-Backbone interact. energy: -0.084 local terms energy: -178.103520 where: bonds (distance) C4'-P energy: -33.020 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -37.797 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -54.882 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: 450 Temperature: 1.100000 Total energy: -589.626839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.626839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.709103 (E_RNA) where: Base-Base interactions energy: -417.625 where: short stacking energy: -189.698 Base-Backbone interact. energy: -1.279 local terms energy: -170.805244 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -38.936 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -569.464668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.464668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.587216 (E_RNA) where: Base-Base interactions energy: -412.328 where: short stacking energy: -165.096 Base-Backbone interact. energy: -0.492 local terms energy: -156.767521 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -46.668 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: 9 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -461.943237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.943237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.122598 (E_RNA) where: Base-Base interactions energy: -309.144 where: short stacking energy: -135.743 Base-Backbone interact. energy: -0.774 local terms energy: -152.204689 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -33.885 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -30.080 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: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -549.617274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.617274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.625706 (E_RNA) where: Base-Base interactions energy: -399.400 where: short stacking energy: -171.204 Base-Backbone interact. energy: 0.328 local terms energy: -150.553449 where: bonds (distance) C4'-P energy: -11.934 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -35.652 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -44.013 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: 9, replica: 5 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -349.101930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.101930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.562561 (E_RNA) where: Base-Base interactions energy: -220.676 where: short stacking energy: -122.484 Base-Backbone interact. energy: 1.108 local terms energy: -129.994811 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -23.777 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -309.171304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.171304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.307190 (E_RNA) where: Base-Base interactions energy: -200.663 where: short stacking energy: -112.932 Base-Backbone interact. energy: -1.667 local terms energy: -106.976784 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -21.299 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -17.373 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: 451 Temperature: 0.900000 Total energy: -634.771970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.771970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.897105 (E_RNA) where: Base-Base interactions energy: -440.844 where: short stacking energy: -193.822 Base-Backbone interact. energy: -0.640 local terms energy: -193.413087 where: bonds (distance) C4'-P energy: -32.755 bonds (distance) P-C4' energy: -33.735 flat angles C4'-P-C4' energy: -38.012 flat angles P-C4'-P energy: -34.142 tors. eta vs tors. theta energy: -54.769 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -634.046428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.046428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.122052 (E_RNA) where: Base-Base interactions energy: -448.394 where: short stacking energy: -190.761 Base-Backbone interact. energy: -1.777 local terms energy: -183.951479 where: bonds (distance) C4'-P energy: -33.159 bonds (distance) P-C4' energy: -35.248 flat angles C4'-P-C4' energy: -39.877 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -52.703 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: 1 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -614.844868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.844868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.911328 (E_RNA) where: Base-Base interactions energy: -427.622 where: short stacking energy: -196.732 Base-Backbone interact. energy: -0.926 local terms energy: -186.363574 where: bonds (distance) C4'-P energy: -30.882 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -38.142 flat angles P-C4'-P energy: -29.921 tors. eta vs tors. theta energy: -54.816 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: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -595.472176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.472176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.784520 (E_RNA) where: Base-Base interactions energy: -425.077 where: short stacking energy: -182.519 Base-Backbone interact. energy: -0.006 local terms energy: -170.701959 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -37.675 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -53.582 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: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -578.834801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.834801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.013386 (E_RNA) where: Base-Base interactions energy: -403.361 where: short stacking energy: -181.694 Base-Backbone interact. energy: -0.234 local terms energy: -175.418147 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -35.891 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -55.723 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -562.008367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.008367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.060559 (E_RNA) where: Base-Base interactions energy: -401.830 where: short stacking energy: -179.798 Base-Backbone interact. energy: 3.887 local terms energy: -164.116986 where: bonds (distance) C4'-P energy: -33.225 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -466.017395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.017395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.187807 (E_RNA) where: Base-Base interactions energy: -312.684 where: short stacking energy: -132.010 Base-Backbone interact. energy: -0.685 local terms energy: -152.819344 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -32.843 flat angles C4'-P-C4' energy: -38.338 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: -26.027 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -517.614600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.614600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.829012 (E_RNA) where: Base-Base interactions energy: -359.910 where: short stacking energy: -156.414 Base-Backbone interact. energy: -0.321 local terms energy: -157.598085 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -341.751480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.751480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.459652 (E_RNA) where: Base-Base interactions energy: -215.787 where: short stacking energy: -103.373 Base-Backbone interact. energy: -0.506 local terms energy: -126.166551 where: bonds (distance) C4'-P energy: -32.322 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -26.723 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -312.687869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.687869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.761894 (E_RNA) where: Base-Base interactions energy: -194.370 where: short stacking energy: -104.734 Base-Backbone interact. energy: 2.973 local terms energy: -121.364240 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -22.558 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -630.158970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.158970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.293923 (E_RNA) where: Base-Base interactions energy: -443.978 where: short stacking energy: -197.183 Base-Backbone interact. energy: -0.763 local terms energy: -185.552541 where: bonds (distance) C4'-P energy: -37.685 bonds (distance) P-C4' energy: -38.267 flat angles C4'-P-C4' energy: -36.408 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -56.430 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: 452 Temperature: 0.950000 Total energy: -618.492665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.492665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.792752 (E_RNA) where: Base-Base interactions energy: -430.962 where: short stacking energy: -190.889 Base-Backbone interact. energy: -0.785 local terms energy: -187.044955 where: bonds (distance) C4'-P energy: -34.543 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -41.100 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -53.169 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -612.825114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.825114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.057093 (E_RNA) where: Base-Base interactions energy: -431.802 where: short stacking energy: -186.092 Base-Backbone interact. energy: -1.124 local terms energy: -180.131295 where: bonds (distance) C4'-P energy: -29.959 bonds (distance) P-C4' energy: -35.635 flat angles C4'-P-C4' energy: -35.627 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -53.233 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: 7 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -598.666701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.666701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.666701 (E_RNA) where: Base-Base interactions energy: -414.204 where: short stacking energy: -195.306 Base-Backbone interact. energy: -0.042 local terms energy: -184.420446 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -35.941 flat angles C4'-P-C4' energy: -38.744 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: -53.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -576.185074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.185074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.211973 (E_RNA) where: Base-Base interactions energy: -398.571 where: short stacking energy: -161.494 Base-Backbone interact. energy: -0.664 local terms energy: -176.977037 where: bonds (distance) C4'-P energy: -32.150 bonds (distance) P-C4' energy: -33.627 flat angles C4'-P-C4' energy: -36.185 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -48.447 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -587.586586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.586586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.090381 (E_RNA) where: Base-Base interactions energy: -420.037 where: short stacking energy: -183.492 Base-Backbone interact. energy: -0.595 local terms energy: -167.459245 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -54.456 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -565.817220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.817220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.962209 (E_RNA) where: Base-Base interactions energy: -401.568 where: short stacking energy: -170.204 Base-Backbone interact. energy: -0.429 local terms energy: -163.965606 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -49.903 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: 452 Temperature: 1.250000 Total energy: -449.483112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.483112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.975143 (E_RNA) where: Base-Base interactions energy: -305.211 where: short stacking energy: -137.226 Base-Backbone interact. energy: -0.062 local terms energy: -144.702414 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -34.035 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -35.411 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: 9, replica: 5 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -352.746748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.746748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.795947 (E_RNA) where: Base-Base interactions energy: -224.564 where: short stacking energy: -116.157 Base-Backbone interact. energy: -0.568 local terms energy: -127.663326 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -20.911 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: 3 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -290.926375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.926375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.969467 (E_RNA) where: Base-Base interactions energy: -190.653 where: short stacking energy: -75.990 Base-Backbone interact. energy: -1.621 local terms energy: -98.695870 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -8.323 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -626.486583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.486583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.570853 (E_RNA) where: Base-Base interactions energy: -442.900 where: short stacking energy: -186.518 Base-Backbone interact. energy: -1.294 local terms energy: -182.377228 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -35.104 flat angles C4'-P-C4' energy: -37.997 flat angles P-C4'-P energy: -28.817 tors. eta vs tors. theta energy: -51.768 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: 453 Temperature: 0.950000 Total energy: -624.194215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.194215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.206553 (E_RNA) where: Base-Base interactions energy: -432.034 where: short stacking energy: -188.157 Base-Backbone interact. energy: -0.004 local terms energy: -192.167977 where: bonds (distance) C4'-P energy: -37.743 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -40.519 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -57.283 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: 453 Temperature: 1.000000 Total energy: -608.422823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.422823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.460697 (E_RNA) where: Base-Base interactions energy: -431.056 where: short stacking energy: -197.368 Base-Backbone interact. energy: -0.912 local terms energy: -176.493589 where: bonds (distance) C4'-P energy: -36.624 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -37.226 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -49.106 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: 453 Temperature: 1.050000 Total energy: -595.248744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.248744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.330831 (E_RNA) where: Base-Base interactions energy: -415.219 where: short stacking energy: -191.781 Base-Backbone interact. energy: 1.741 local terms energy: -181.853754 where: bonds (distance) C4'-P energy: -32.533 bonds (distance) P-C4' energy: -34.689 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -55.314 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: 10 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -576.063418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.063418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.148968 (E_RNA) where: Base-Base interactions energy: -407.107 where: short stacking energy: -173.676 Base-Backbone interact. energy: -1.408 local terms energy: -167.634169 where: bonds (distance) C4'-P energy: -31.015 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -36.620 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -50.817 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -567.748970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.748970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.785022 (E_RNA) where: Base-Base interactions energy: -402.450 where: short stacking energy: -173.577 Base-Backbone interact. energy: -0.119 local terms energy: -165.216040 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -47.969 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: 8 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -553.994352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.994352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.380811 (E_RNA) where: Base-Base interactions energy: -393.804 where: short stacking energy: -179.443 Base-Backbone interact. energy: -0.417 local terms energy: -160.159622 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -52.854 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -356.485736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.485736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.950672 (E_RNA) where: Base-Base interactions energy: -218.285 where: short stacking energy: -92.837 Base-Backbone interact. energy: -0.918 local terms energy: -137.747671 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -33.430 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -21.296 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: 9, replica: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -435.699866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.699866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.887300 (E_RNA) where: Base-Base interactions energy: -297.864 where: short stacking energy: -121.081 Base-Backbone interact. energy: -0.957 local terms energy: -137.065571 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -26.863 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: 3 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -311.373206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.373206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.511812 (E_RNA) where: Base-Base interactions energy: -194.689 where: short stacking energy: -86.662 Base-Backbone interact. energy: -0.795 local terms energy: -116.028364 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -9.308 tors. eta vs tors. theta energy: -22.768 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: 2 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -627.867608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.867608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.945759 (E_RNA) where: Base-Base interactions energy: -445.313 where: short stacking energy: -201.649 Base-Backbone interact. energy: -0.408 local terms energy: -182.224617 where: bonds (distance) C4'-P energy: -32.339 bonds (distance) P-C4' energy: -36.800 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -54.730 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -611.645089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.645089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.838066 (E_RNA) where: Base-Base interactions energy: -428.944 where: short stacking energy: -193.738 Base-Backbone interact. energy: -0.805 local terms energy: -182.089011 where: bonds (distance) C4'-P energy: -33.844 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -35.794 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -55.262 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -634.215047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.215047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.321943 (E_RNA) where: Base-Base interactions energy: -445.869 where: short stacking energy: -184.371 Base-Backbone interact. energy: -0.028 local terms energy: -188.425136 where: bonds (distance) C4'-P energy: -32.903 bonds (distance) P-C4' energy: -35.628 flat angles C4'-P-C4' energy: -40.034 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -53.613 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: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -606.104658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.104658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.223758 (E_RNA) where: Base-Base interactions energy: -430.887 where: short stacking energy: -192.685 Base-Backbone interact. energy: 0.215 local terms energy: -175.551851 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -36.677 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -57.421 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: 4 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -600.099015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.099015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.193861 (E_RNA) where: Base-Base interactions energy: -427.447 where: short stacking energy: -189.413 Base-Backbone interact. energy: -0.384 local terms energy: -172.363136 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -32.622 flat angles C4'-P-C4' energy: -36.111 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -570.410885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.410885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.452860 (E_RNA) where: Base-Base interactions energy: -404.778 where: short stacking energy: -174.103 Base-Backbone interact. energy: -0.943 local terms energy: -164.731389 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -46.760 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -560.123929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.123929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.364351 (E_RNA) where: Base-Base interactions energy: -390.117 where: short stacking energy: -175.823 Base-Backbone interact. energy: -0.243 local terms energy: -170.003989 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -39.180 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -53.298 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -360.725265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.725265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.062244 (E_RNA) where: Base-Base interactions energy: -245.019 where: short stacking energy: -121.286 Base-Backbone interact. energy: -0.131 local terms energy: -115.912669 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -19.353 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -27.716 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -441.443577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.443577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.904004 (E_RNA) where: Base-Base interactions energy: -311.123 where: short stacking energy: -156.349 Base-Backbone interact. energy: -1.164 local terms energy: -129.616530 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -36.378 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -332.071127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.071127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.881973 (E_RNA) where: Base-Base interactions energy: -211.019 where: short stacking energy: -98.810 Base-Backbone interact. energy: 0.956 local terms energy: -122.819236 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -16.071 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -636.134720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.134720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.264325 (E_RNA) where: Base-Base interactions energy: -441.528 where: short stacking energy: -202.114 Base-Backbone interact. energy: -1.077 local terms energy: -193.659836 where: bonds (distance) C4'-P energy: -34.553 bonds (distance) P-C4' energy: -34.431 flat angles C4'-P-C4' energy: -40.018 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -57.682 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -637.622768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.622768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.788186 (E_RNA) where: Base-Base interactions energy: -441.558 where: short stacking energy: -201.882 Base-Backbone interact. energy: -0.800 local terms energy: -195.429989 where: bonds (distance) C4'-P energy: -33.012 bonds (distance) P-C4' energy: -35.693 flat angles C4'-P-C4' energy: -40.182 flat angles P-C4'-P energy: -31.231 tors. eta vs tors. theta energy: -55.312 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: 6 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -614.892221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.892221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.934781 (E_RNA) where: Base-Base interactions energy: -431.994 where: short stacking energy: -191.347 Base-Backbone interact. energy: -1.387 local terms energy: -181.553978 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -38.033 flat angles P-C4'-P energy: -28.721 tors. eta vs tors. theta energy: -53.374 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: 455 Temperature: 1.050000 Total energy: -595.131822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.131822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.317202 (E_RNA) where: Base-Base interactions energy: -432.425 where: short stacking energy: -189.892 Base-Backbone interact. energy: -0.006 local terms energy: -162.886476 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -52.963 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: 5, replica: 4 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -594.947836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.947836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.140137 (E_RNA) where: Base-Base interactions energy: -415.677 where: short stacking energy: -184.690 Base-Backbone interact. energy: -0.002 local terms energy: -179.460468 where: bonds (distance) C4'-P energy: -34.334 bonds (distance) P-C4' energy: -33.949 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -562.293338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.293338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.307609 (E_RNA) where: Base-Base interactions energy: -398.944 where: short stacking energy: -176.512 Base-Backbone interact. energy: -0.465 local terms energy: -162.898176 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -36.942 flat angles P-C4'-P energy: -30.156 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -548.559747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.559747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.671232 (E_RNA) where: Base-Base interactions energy: -389.848 where: short stacking energy: -172.655 Base-Backbone interact. energy: -0.219 local terms energy: -158.604024 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -438.415718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.415718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.843964 (E_RNA) where: Base-Base interactions energy: -303.769 where: short stacking energy: -124.909 Base-Backbone interact. energy: -0.530 local terms energy: -134.545584 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -29.397 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: 9, replica: 5 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -352.966073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.966073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.218637 (E_RNA) where: Base-Base interactions energy: -217.677 where: short stacking energy: -99.211 Base-Backbone interact. energy: 0.143 local terms energy: -135.685240 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -35.395 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -20.496 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: 3 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -303.567852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.567852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.950628 (E_RNA) where: Base-Base interactions energy: -177.282 where: short stacking energy: -86.224 Base-Backbone interact. energy: -0.919 local terms energy: -125.749382 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -17.528 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: 456 Temperature: 0.900000 Total energy: -628.622046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.622046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.681878 (E_RNA) where: Base-Base interactions energy: -442.031 where: short stacking energy: -196.841 Base-Backbone interact. energy: -1.202 local terms energy: -185.448556 where: bonds (distance) C4'-P energy: -32.604 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -39.785 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -56.516 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: 456 Temperature: 0.950000 Total energy: -626.298212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.298212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.863175 (E_RNA) where: Base-Base interactions energy: -435.871 where: short stacking energy: -197.902 Base-Backbone interact. energy: -0.429 local terms energy: -190.562644 where: bonds (distance) C4'-P energy: -31.734 bonds (distance) P-C4' energy: -35.916 flat angles C4'-P-C4' energy: -36.995 flat angles P-C4'-P energy: -29.877 tors. eta vs tors. theta energy: -56.041 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: 3, replica: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -603.931727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.931727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.040881 (E_RNA) where: Base-Base interactions energy: -435.158 where: short stacking energy: -196.650 Base-Backbone interact. energy: -0.296 local terms energy: -168.587229 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -38.168 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -49.284 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: 7 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -595.767786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.767786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.875246 (E_RNA) where: Base-Base interactions energy: -421.188 where: short stacking energy: -187.883 Base-Backbone interact. energy: -0.664 local terms energy: -174.023961 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -36.471 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -53.571 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: 4 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -590.207133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.207133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.245383 (E_RNA) where: Base-Base interactions energy: -416.990 where: short stacking energy: -171.921 Base-Backbone interact. energy: 0.344 local terms energy: -173.598719 where: bonds (distance) C4'-P energy: -31.961 bonds (distance) P-C4' energy: -35.278 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -31.628 tors. eta vs tors. theta energy: -45.775 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -567.124311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.124311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.267424 (E_RNA) where: Base-Base interactions energy: -400.296 where: short stacking energy: -184.189 Base-Backbone interact. energy: -1.354 local terms energy: -165.617440 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -37.821 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -50.933 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: 8 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -573.795972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.795972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.285129 (E_RNA) where: Base-Base interactions energy: -417.196 where: short stacking energy: -181.538 Base-Backbone interact. energy: -0.320 local terms energy: -156.769783 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -37.572 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -51.130 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: 456 Temperature: 1.250000 Total energy: -457.139219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.139219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.340708 (E_RNA) where: Base-Base interactions energy: -302.262 where: short stacking energy: -123.247 Base-Backbone interact. energy: -2.156 local terms energy: -152.922548 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -37.696 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -35.144 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -342.117125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.117125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.471798 (E_RNA) where: Base-Base interactions energy: -212.774 where: short stacking energy: -107.956 Base-Backbone interact. energy: -0.448 local terms energy: -129.249918 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -36.539 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -21.542 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -308.447998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.447998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.577972 (E_RNA) where: Base-Base interactions energy: -206.117 where: short stacking energy: -113.446 Base-Backbone interact. energy: -0.321 local terms energy: -102.139895 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -21.557 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -18.402 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -626.959659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.959659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.003620 (E_RNA) where: Base-Base interactions energy: -442.062 where: short stacking energy: -197.248 Base-Backbone interact. energy: -0.431 local terms energy: -184.510492 where: bonds (distance) C4'-P energy: -36.412 bonds (distance) P-C4' energy: -36.196 flat angles C4'-P-C4' energy: -39.629 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -53.981 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: 457 Temperature: 0.950000 Total energy: -621.974539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.974539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.990370 (E_RNA) where: Base-Base interactions energy: -436.986 where: short stacking energy: -186.371 Base-Backbone interact. energy: -0.268 local terms energy: -184.736786 where: bonds (distance) C4'-P energy: -34.049 bonds (distance) P-C4' energy: -34.657 flat angles C4'-P-C4' energy: -37.856 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -54.686 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: 2 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -608.382622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.382622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.482761 (E_RNA) where: Base-Base interactions energy: -430.850 where: short stacking energy: -189.760 Base-Backbone interact. energy: 0.805 local terms energy: -178.437210 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -37.452 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -595.845594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.845594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.892332 (E_RNA) where: Base-Base interactions energy: -423.272 where: short stacking energy: -180.426 Base-Backbone interact. energy: -0.236 local terms energy: -172.384785 where: bonds (distance) C4'-P energy: -31.288 bonds (distance) P-C4' energy: -33.516 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -54.180 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: 4 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -591.548540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.548540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.706391 (E_RNA) where: Base-Base interactions energy: -406.394 where: short stacking energy: -179.125 Base-Backbone interact. energy: -0.098 local terms energy: -185.214741 where: bonds (distance) C4'-P energy: -35.877 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -39.060 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -51.555 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -556.241153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.241153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.294772 (E_RNA) where: Base-Base interactions energy: -381.275 where: short stacking energy: -173.952 Base-Backbone interact. energy: -1.198 local terms energy: -173.821321 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -32.481 flat angles C4'-P-C4' energy: -37.988 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -48.819 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: 8 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -575.007764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.007764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.239185 (E_RNA) where: Base-Base interactions energy: -419.636 where: short stacking energy: -187.291 Base-Backbone interact. energy: 1.144 local terms energy: -156.747795 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -35.053 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -50.573 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: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -451.234320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.234320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.304367 (E_RNA) where: Base-Base interactions energy: -298.960 where: short stacking energy: -133.334 Base-Backbone interact. energy: -0.850 local terms energy: -151.494986 where: bonds (distance) C4'-P energy: -34.703 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -32.615 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -308.889996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.889996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.008548 (E_RNA) where: Base-Base interactions energy: -195.935 where: short stacking energy: -93.788 Base-Backbone interact. energy: -0.344 local terms energy: -112.729995 where: bonds (distance) C4'-P energy: -31.345 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: -15.485 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: 3 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -297.138791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.138791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.821363 (E_RNA) where: Base-Base interactions energy: -168.402 where: short stacking energy: -87.420 Base-Backbone interact. energy: -0.944 local terms energy: -128.474686 where: bonds (distance) C4'-P energy: -31.548 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -20.771 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -626.017561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.017561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.160001 (E_RNA) where: Base-Base interactions energy: -437.291 where: short stacking energy: -196.818 Base-Backbone interact. energy: -0.182 local terms energy: -188.687081 where: bonds (distance) C4'-P energy: -29.963 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -39.166 flat angles P-C4'-P energy: -31.870 tors. eta vs tors. theta energy: -56.170 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: 458 Temperature: 0.950000 Total energy: -625.721492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.721492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.736075 (E_RNA) where: Base-Base interactions energy: -444.986 where: short stacking energy: -201.992 Base-Backbone interact. energy: -0.305 local terms energy: -180.444714 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -35.756 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -57.144 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: 7 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -614.693114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.693114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.701115 (E_RNA) where: Base-Base interactions energy: -419.675 where: short stacking energy: -190.242 Base-Backbone interact. energy: -0.013 local terms energy: -195.013236 where: bonds (distance) C4'-P energy: -34.206 bonds (distance) P-C4' energy: -35.813 flat angles C4'-P-C4' energy: -40.209 flat angles P-C4'-P energy: -29.204 tors. eta vs tors. theta energy: -55.581 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -621.786152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.786152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.802472 (E_RNA) where: Base-Base interactions energy: -440.561 where: short stacking energy: -201.785 Base-Backbone interact. energy: -0.323 local terms energy: -180.918123 where: bonds (distance) C4'-P energy: -30.115 bonds (distance) P-C4' energy: -36.344 flat angles C4'-P-C4' energy: -38.225 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -53.738 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -592.712944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.712944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.745998 (E_RNA) where: Base-Base interactions energy: -417.352 where: short stacking energy: -189.703 Base-Backbone interact. energy: -1.591 local terms energy: -173.803466 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -39.372 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -55.784 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: 458 Temperature: 1.150000 Total energy: -578.897175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.897175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.968519 (E_RNA) where: Base-Base interactions energy: -410.488 where: short stacking energy: -182.567 Base-Backbone interact. energy: -1.387 local terms energy: -167.093314 where: bonds (distance) C4'-P energy: -31.813 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -51.338 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: 8 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -552.076758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.076758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.159697 (E_RNA) where: Base-Base interactions energy: -393.315 where: short stacking energy: -170.716 Base-Backbone interact. energy: -0.327 local terms energy: -158.517776 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -46.503 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -494.393553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.393553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.609912 (E_RNA) where: Base-Base interactions energy: -337.958 where: short stacking energy: -154.521 Base-Backbone interact. energy: -0.197 local terms energy: -156.455057 where: bonds (distance) C4'-P energy: -31.337 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -45.615 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -332.822815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.822815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.870220 (E_RNA) where: Base-Base interactions energy: -213.904 where: short stacking energy: -103.884 Base-Backbone interact. energy: -1.153 local terms energy: -117.813821 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -24.397 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: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -292.112939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.112939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.670442 (E_RNA) where: Base-Base interactions energy: -175.710 where: short stacking energy: -68.010 Base-Backbone interact. energy: -2.360 local terms energy: -114.600907 where: bonds (distance) C4'-P energy: -32.683 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -6.464 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -621.858066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.858066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.098573 (E_RNA) where: Base-Base interactions energy: -432.124 where: short stacking energy: -191.695 Base-Backbone interact. energy: -0.703 local terms energy: -189.272429 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -33.038 flat angles C4'-P-C4' energy: -36.897 flat angles P-C4'-P energy: -34.476 tors. eta vs tors. theta energy: -56.095 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -617.571134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.571134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.780476 (E_RNA) where: Base-Base interactions energy: -435.918 where: short stacking energy: -193.942 Base-Backbone interact. energy: -0.796 local terms energy: -181.067073 where: bonds (distance) C4'-P energy: -31.991 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -36.540 flat angles P-C4'-P energy: -30.868 tors. eta vs tors. theta energy: -57.024 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -619.541399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.541399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.559233 (E_RNA) where: Base-Base interactions energy: -434.810 where: short stacking energy: -188.788 Base-Backbone interact. energy: -0.933 local terms energy: -183.816172 where: bonds (distance) C4'-P energy: -33.702 bonds (distance) P-C4' energy: -36.235 flat angles C4'-P-C4' energy: -36.764 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -52.918 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -596.177825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.177825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.345166 (E_RNA) where: Base-Base interactions energy: -416.189 where: short stacking energy: -181.279 Base-Backbone interact. energy: -0.553 local terms energy: -179.602666 where: bonds (distance) C4'-P energy: -32.135 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -29.070 tors. eta vs tors. theta energy: -53.337 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -593.886893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.886893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.077334 (E_RNA) where: Base-Base interactions energy: -406.650 where: short stacking energy: -180.448 Base-Backbone interact. energy: 0.515 local terms energy: -187.942685 where: bonds (distance) C4'-P energy: -33.934 bonds (distance) P-C4' energy: -37.488 flat angles C4'-P-C4' energy: -38.827 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -53.915 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -565.558470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.558470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.751859 (E_RNA) where: Base-Base interactions energy: -404.601 where: short stacking energy: -169.444 Base-Backbone interact. energy: -0.466 local terms energy: -160.684798 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -32.501 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -46.755 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: 4 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -564.100795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.100795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.401405 (E_RNA) where: Base-Base interactions energy: -405.910 where: short stacking energy: -176.000 Base-Backbone interact. energy: -0.065 local terms energy: -158.426827 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -47.772 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: 9 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -484.148291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.148291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.526402 (E_RNA) where: Base-Base interactions energy: -344.506 where: short stacking energy: -152.409 Base-Backbone interact. energy: -0.134 local terms energy: -139.886416 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -35.174 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: 459 Temperature: 1.300000 Total energy: -339.903341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.903341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.139085 (E_RNA) where: Base-Base interactions energy: -215.507 where: short stacking energy: -92.422 Base-Backbone interact. energy: -0.431 local terms energy: -124.200199 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -22.179 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -334.848285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.848285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.905974 (E_RNA) where: Base-Base interactions energy: -215.117 where: short stacking energy: -107.146 Base-Backbone interact. energy: -0.316 local terms energy: -119.473581 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -20.166 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: 460 Temperature: 0.900000 Total energy: -616.551099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.551099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.600606 (E_RNA) where: Base-Base interactions energy: -423.929 where: short stacking energy: -192.761 Base-Backbone interact. energy: -0.839 local terms energy: -191.832675 where: bonds (distance) C4'-P energy: -37.635 bonds (distance) P-C4' energy: -37.346 flat angles C4'-P-C4' energy: -37.677 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -54.713 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -616.919911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.919911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.030699 (E_RNA) where: Base-Base interactions energy: -428.441 where: short stacking energy: -193.618 Base-Backbone interact. energy: -1.191 local terms energy: -187.398935 where: bonds (distance) C4'-P energy: -31.926 bonds (distance) P-C4' energy: -35.622 flat angles C4'-P-C4' energy: -39.372 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -53.686 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: 460 Temperature: 1.000000 Total energy: -617.860475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.860475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.200091 (E_RNA) where: Base-Base interactions energy: -431.136 where: short stacking energy: -192.714 Base-Backbone interact. energy: -0.678 local terms energy: -186.385673 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -33.840 flat angles C4'-P-C4' energy: -40.944 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -55.334 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -597.800302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.800302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.055657 (E_RNA) where: Base-Base interactions energy: -415.281 where: short stacking energy: -189.110 Base-Backbone interact. energy: -0.338 local terms energy: -182.436700 where: bonds (distance) C4'-P energy: -32.212 bonds (distance) P-C4' energy: -38.730 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -55.176 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -582.977961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.977961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.022557 (E_RNA) where: Base-Base interactions energy: -412.930 where: short stacking energy: -191.792 Base-Backbone interact. energy: -1.020 local terms energy: -169.073049 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -49.449 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: 8 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -562.243405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.243405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.294190 (E_RNA) where: Base-Base interactions energy: -399.373 where: short stacking energy: -164.540 Base-Backbone interact. energy: -0.500 local terms energy: -162.421033 where: bonds (distance) C4'-P energy: -32.770 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -46.252 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -574.494936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.494936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.663708 (E_RNA) where: Base-Base interactions energy: -404.894 where: short stacking energy: -170.603 Base-Backbone interact. energy: -0.011 local terms energy: -169.758486 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -33.314 flat angles C4'-P-C4' energy: -36.825 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -54.040 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: 9 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -436.484872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.484872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.705885 (E_RNA) where: Base-Base interactions energy: -302.536 where: short stacking energy: -123.708 Base-Backbone interact. energy: -0.479 local terms energy: -133.690500 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -37.531 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -28.794 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: 3 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -337.699192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.699192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.996398 (E_RNA) where: Base-Base interactions energy: -218.197 where: short stacking energy: -87.871 Base-Backbone interact. energy: -0.199 local terms energy: -119.600436 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -17.655 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: 10, replica: 5 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -337.966056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.966056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.242045 (E_RNA) where: Base-Base interactions energy: -229.612 where: short stacking energy: -96.886 Base-Backbone interact. energy: -0.140 local terms energy: -108.490200 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -17.052 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: 1, replica: 6 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -613.946164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.946164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.963886 (E_RNA) where: Base-Base interactions energy: -421.271 where: short stacking energy: -191.675 Base-Backbone interact. energy: -0.593 local terms energy: -192.100518 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -36.970 flat angles C4'-P-C4' energy: -40.162 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -54.672 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: 461 Temperature: 0.950000 Total energy: -611.471167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.471167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.636114 (E_RNA) where: Base-Base interactions energy: -428.647 where: short stacking energy: -186.135 Base-Backbone interact. energy: -0.008 local terms energy: -182.981292 where: bonds (distance) C4'-P energy: -32.387 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -38.660 flat angles P-C4'-P energy: -28.890 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -615.690570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.690570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.746223 (E_RNA) where: Base-Base interactions energy: -429.997 where: short stacking energy: -191.789 Base-Backbone interact. energy: -0.290 local terms energy: -185.459277 where: bonds (distance) C4'-P energy: -35.715 bonds (distance) P-C4' energy: -32.226 flat angles C4'-P-C4' energy: -37.523 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -52.925 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -598.589952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.589952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.633467 (E_RNA) where: Base-Base interactions energy: -418.041 where: short stacking energy: -182.338 Base-Backbone interact. energy: -0.124 local terms energy: -180.468938 where: bonds (distance) C4'-P energy: -31.379 bonds (distance) P-C4' energy: -41.516 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -54.444 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: 461 Temperature: 1.100000 Total energy: -578.580060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.580060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.932500 (E_RNA) where: Base-Base interactions energy: -402.472 where: short stacking energy: -169.651 Base-Backbone interact. energy: -1.168 local terms energy: -175.292519 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -38.114 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -580.009649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.009649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.127032 (E_RNA) where: Base-Base interactions energy: -414.619 where: short stacking energy: -178.605 Base-Backbone interact. energy: -1.416 local terms energy: -164.091600 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -550.508870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.508870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.095915 (E_RNA) where: Base-Base interactions energy: -398.654 where: short stacking energy: -179.985 Base-Backbone interact. energy: -0.281 local terms energy: -152.160958 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -53.494 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: 8, replica: 9 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -473.695857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.695857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.972512 (E_RNA) where: Base-Base interactions energy: -317.976 where: short stacking energy: -138.747 Base-Backbone interact. energy: -0.519 local terms energy: -155.477924 where: bonds (distance) C4'-P energy: -32.621 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -35.534 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: 3 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -361.922426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.922426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.058634 (E_RNA) where: Base-Base interactions energy: -231.198 where: short stacking energy: -113.221 Base-Backbone interact. energy: -0.595 local terms energy: -130.265949 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -32.243 flat angles C4'-P-C4' energy: -22.394 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -31.468 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: 5 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -324.648585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.648585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.795389 (E_RNA) where: Base-Base interactions energy: -206.129 where: short stacking energy: -92.076 Base-Backbone interact. energy: -0.794 local terms energy: -117.872733 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -15.283 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -626.244619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.244619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.284588 (E_RNA) where: Base-Base interactions energy: -430.035 where: short stacking energy: -192.833 Base-Backbone interact. energy: -0.999 local terms energy: -195.251047 where: bonds (distance) C4'-P energy: -35.051 bonds (distance) P-C4' energy: -34.428 flat angles C4'-P-C4' energy: -39.302 flat angles P-C4'-P energy: -31.308 tors. eta vs tors. theta energy: -55.163 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: 462 Temperature: 0.950000 Total energy: -623.506165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.506165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.690898 (E_RNA) where: Base-Base interactions energy: -435.011 where: short stacking energy: -189.578 Base-Backbone interact. energy: -0.001 local terms energy: -188.678613 where: bonds (distance) C4'-P energy: -36.681 bonds (distance) P-C4' energy: -37.153 flat angles C4'-P-C4' energy: -39.522 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -52.720 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: 10 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -613.964503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.964503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.087114 (E_RNA) where: Base-Base interactions energy: -438.064 where: short stacking energy: -198.295 Base-Backbone interact. energy: -1.074 local terms energy: -174.949155 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -38.371 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -55.985 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -604.663047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.663047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.984547 (E_RNA) where: Base-Base interactions energy: -420.406 where: short stacking energy: -187.748 Base-Backbone interact. energy: -0.002 local terms energy: -184.576534 where: bonds (distance) C4'-P energy: -31.913 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -37.637 flat angles P-C4'-P energy: -28.681 tors. eta vs tors. theta energy: -55.790 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -578.114659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.114659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.316388 (E_RNA) where: Base-Base interactions energy: -417.955 where: short stacking energy: -173.940 Base-Backbone interact. energy: -0.119 local terms energy: -160.242326 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -580.634368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.634368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.823596 (E_RNA) where: Base-Base interactions energy: -413.237 where: short stacking energy: -185.074 Base-Backbone interact. energy: -0.391 local terms energy: -167.195575 where: bonds (distance) C4'-P energy: -31.870 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -560.467217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.467217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.504899 (E_RNA) where: Base-Base interactions energy: -402.191 where: short stacking energy: -168.667 Base-Backbone interact. energy: -2.087 local terms energy: -156.226817 where: bonds (distance) C4'-P energy: -33.092 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -45.836 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -465.449140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.449140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.992754 (E_RNA) where: Base-Base interactions energy: -325.188 where: short stacking energy: -145.677 Base-Backbone interact. energy: -0.199 local terms energy: -140.605630 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -39.446 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: 9, replica: 5 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -325.565840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.565840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.936100 (E_RNA) where: Base-Base interactions energy: -209.285 where: short stacking energy: -102.253 Base-Backbone interact. energy: -0.705 local terms energy: -115.946143 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -16.294 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: 3 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -321.665048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.665048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.023663 (E_RNA) where: Base-Base interactions energy: -195.019 where: short stacking energy: -110.123 Base-Backbone interact. energy: -1.330 local terms energy: -125.674572 where: bonds (distance) C4'-P energy: -31.382 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -35.605 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -21.084 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -623.260085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.260085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.531751 (E_RNA) where: Base-Base interactions energy: -439.994 where: short stacking energy: -193.387 Base-Backbone interact. energy: -0.009 local terms energy: -183.527949 where: bonds (distance) C4'-P energy: -33.427 bonds (distance) P-C4' energy: -39.218 flat angles C4'-P-C4' energy: -35.825 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -51.015 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -622.741948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.741948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.807753 (E_RNA) where: Base-Base interactions energy: -430.999 where: short stacking energy: -189.412 Base-Backbone interact. energy: -1.178 local terms energy: -190.630816 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -36.704 flat angles C4'-P-C4' energy: -36.154 flat angles P-C4'-P energy: -30.552 tors. eta vs tors. theta energy: -56.022 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: 463 Temperature: 1.000000 Total energy: -623.966628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.966628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.996670 (E_RNA) where: Base-Base interactions energy: -432.297 where: short stacking energy: -193.149 Base-Backbone interact. energy: -0.165 local terms energy: -191.534782 where: bonds (distance) C4'-P energy: -35.236 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -39.862 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -56.295 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: 4, replica: 4 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -607.274056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.274056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.385952 (E_RNA) where: Base-Base interactions energy: -430.596 where: short stacking energy: -191.985 Base-Backbone interact. energy: 0.031 local terms energy: -176.821202 where: bonds (distance) C4'-P energy: -30.369 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -38.901 flat angles P-C4'-P energy: -28.798 tors. eta vs tors. theta energy: -53.992 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -588.476145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.476145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.674865 (E_RNA) where: Base-Base interactions energy: -421.743 where: short stacking energy: -182.061 Base-Backbone interact. energy: -0.257 local terms energy: -166.674837 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -38.722 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -52.215 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -583.346534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.346534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.349132 (E_RNA) where: Base-Base interactions energy: -407.982 where: short stacking energy: -180.656 Base-Backbone interact. energy: -1.229 local terms energy: -174.138345 where: bonds (distance) C4'-P energy: -30.819 bonds (distance) P-C4' energy: -35.365 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -50.906 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: 8 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -562.219606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.219606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.303415 (E_RNA) where: Base-Base interactions energy: -381.248 where: short stacking energy: -168.297 Base-Backbone interact. energy: -1.048 local terms energy: -180.006508 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -34.737 flat angles C4'-P-C4' energy: -37.855 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -53.457 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: 463 Temperature: 1.250000 Total energy: -480.045534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.045534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.147702 (E_RNA) where: Base-Base interactions energy: -340.631 where: short stacking energy: -158.255 Base-Backbone interact. energy: -0.926 local terms energy: -138.590415 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -41.748 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -319.604418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.604418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.763153 (E_RNA) where: Base-Base interactions energy: -196.842 where: short stacking energy: -107.848 Base-Backbone interact. energy: -0.844 local terms energy: -122.077088 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -34.063 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -18.561 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -330.386828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.386828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.670454 (E_RNA) where: Base-Base interactions energy: -207.518 where: short stacking energy: -99.222 Base-Backbone interact. energy: -1.484 local terms energy: -121.669140 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -19.875 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -629.900372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.900372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.165230 (E_RNA) where: Base-Base interactions energy: -434.730 where: short stacking energy: -202.180 Base-Backbone interact. energy: -0.197 local terms energy: -195.237862 where: bonds (distance) C4'-P energy: -34.349 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -42.876 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -55.548 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -619.447682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.447682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.545023 (E_RNA) where: Base-Base interactions energy: -435.946 where: short stacking energy: -193.981 Base-Backbone interact. energy: -0.041 local terms energy: -183.557790 where: bonds (distance) C4'-P energy: -30.588 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -38.160 flat angles P-C4'-P energy: -30.642 tors. eta vs tors. theta energy: -52.202 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: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -598.966588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.966588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.104258 (E_RNA) where: Base-Base interactions energy: -416.109 where: short stacking energy: -170.887 Base-Backbone interact. energy: -0.051 local terms energy: -182.944019 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -37.655 flat angles C4'-P-C4' energy: -38.054 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -53.015 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: 4 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -596.619392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.619392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.816648 (E_RNA) where: Base-Base interactions energy: -418.239 where: short stacking energy: -187.809 Base-Backbone interact. energy: -1.353 local terms energy: -177.225124 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -39.613 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: -53.219 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -601.681582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.681582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.687881 (E_RNA) where: Base-Base interactions energy: -427.333 where: short stacking energy: -189.183 Base-Backbone interact. energy: -0.286 local terms energy: -174.069092 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -39.616 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -54.108 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: 2 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -554.922039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.922039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.170491 (E_RNA) where: Base-Base interactions energy: -381.865 where: short stacking energy: -175.155 Base-Backbone interact. energy: -0.480 local terms energy: -172.825236 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -38.443 flat angles C4'-P-C4' energy: -38.428 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -47.966 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: 9 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -487.819181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.819181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.962914 (E_RNA) where: Base-Base interactions energy: -331.351 where: short stacking energy: -146.877 Base-Backbone interact. energy: -0.616 local terms energy: -155.996426 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -34.979 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -42.086 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: 8 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -552.367133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.367133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.523691 (E_RNA) where: Base-Base interactions energy: -395.519 where: short stacking energy: -180.362 Base-Backbone interact. energy: 0.468 local terms energy: -157.472966 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -35.280 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -52.026 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: 5 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -320.122469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.122469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.171660 (E_RNA) where: Base-Base interactions energy: -199.246 where: short stacking energy: -100.776 Base-Backbone interact. energy: -0.519 local terms energy: -120.406727 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -22.012 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: 3 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -322.933789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.933789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.162486 (E_RNA) where: Base-Base interactions energy: -204.392 where: short stacking energy: -108.810 Base-Backbone interact. energy: 0.546 local terms energy: -119.317052 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -19.693 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -628.071750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.071750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.071750 (E_RNA) where: Base-Base interactions energy: -447.495 where: short stacking energy: -194.907 Base-Backbone interact. energy: -0.763 local terms energy: -179.813629 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -33.023 flat angles C4'-P-C4' energy: -37.358 flat angles P-C4'-P energy: -29.726 tors. eta vs tors. theta energy: -51.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -609.453129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.453129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.663411 (E_RNA) where: Base-Base interactions energy: -420.701 where: short stacking energy: -180.978 Base-Backbone interact. energy: -0.778 local terms energy: -188.184475 where: bonds (distance) C4'-P energy: -32.567 bonds (distance) P-C4' energy: -35.203 flat angles C4'-P-C4' energy: -41.212 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -54.211 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -604.009829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.009829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.048651 (E_RNA) where: Base-Base interactions energy: -425.303 where: short stacking energy: -182.299 Base-Backbone interact. energy: -1.403 local terms energy: -177.342706 where: bonds (distance) C4'-P energy: -32.613 bonds (distance) P-C4' energy: -38.359 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -599.508336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.508336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.585542 (E_RNA) where: Base-Base interactions energy: -422.615 where: short stacking energy: -189.334 Base-Backbone interact. energy: -0.036 local terms energy: -176.934953 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -40.238 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -53.792 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: 465 Temperature: 1.100000 Total energy: -614.933030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.933030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.153667 (E_RNA) where: Base-Base interactions energy: -437.039 where: short stacking energy: -191.005 Base-Backbone interact. energy: -0.709 local terms energy: -177.405029 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -33.470 flat angles C4'-P-C4' energy: -37.739 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -56.234 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -543.269413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.269413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.482176 (E_RNA) where: Base-Base interactions energy: -387.441 where: short stacking energy: -170.041 Base-Backbone interact. energy: -0.121 local terms energy: -155.920512 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: -45.552 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: 9 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -496.249139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.249139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.262126 (E_RNA) where: Base-Base interactions energy: -342.490 where: short stacking energy: -158.239 Base-Backbone interact. energy: -0.037 local terms energy: -153.735319 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -46.906 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: 8 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -554.650215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.650215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.705574 (E_RNA) where: Base-Base interactions energy: -383.297 where: short stacking energy: -174.071 Base-Backbone interact. energy: -0.448 local terms energy: -170.960846 where: bonds (distance) C4'-P energy: -34.973 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -322.770902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.770902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.025601 (E_RNA) where: Base-Base interactions energy: -199.894 where: short stacking energy: -91.825 Base-Backbone interact. energy: -1.395 local terms energy: -121.736755 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -14.194 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -332.031088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.031088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.078409 (E_RNA) where: Base-Base interactions energy: -209.335 where: short stacking energy: -98.135 Base-Backbone interact. energy: -0.633 local terms energy: -122.110279 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -23.601 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -638.107567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.107567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.126062 (E_RNA) where: Base-Base interactions energy: -450.223 where: short stacking energy: -203.646 Base-Backbone interact. energy: -0.576 local terms energy: -187.326294 where: bonds (distance) C4'-P energy: -32.041 bonds (distance) P-C4' energy: -34.757 flat angles C4'-P-C4' energy: -38.071 flat angles P-C4'-P energy: -28.137 tors. eta vs tors. theta energy: -54.320 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: 10 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -609.687257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.687257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.069531 (E_RNA) where: Base-Base interactions energy: -425.394 where: short stacking energy: -184.571 Base-Backbone interact. energy: -0.958 local terms energy: -183.717297 where: bonds (distance) C4'-P energy: -32.889 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -38.239 flat angles P-C4'-P energy: -32.060 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -602.894772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.894772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.923400 (E_RNA) where: Base-Base interactions energy: -419.043 where: short stacking energy: -190.030 Base-Backbone interact. energy: -0.788 local terms energy: -183.092841 where: bonds (distance) C4'-P energy: -32.743 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -38.604 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -53.159 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -603.843832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.843832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.950388 (E_RNA) where: Base-Base interactions energy: -421.453 where: short stacking energy: -190.315 Base-Backbone interact. energy: -0.061 local terms energy: -182.437002 where: bonds (distance) C4'-P energy: -31.871 bonds (distance) P-C4' energy: -36.566 flat angles C4'-P-C4' energy: -37.506 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -52.835 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -585.290401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.290401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.350576 (E_RNA) where: Base-Base interactions energy: -415.225 where: short stacking energy: -182.309 Base-Backbone interact. energy: 0.582 local terms energy: -170.708002 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -34.460 flat angles C4'-P-C4' energy: -36.700 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -49.881 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: 466 Temperature: 1.150000 Total energy: -588.912052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.912052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.130633 (E_RNA) where: Base-Base interactions energy: -410.357 where: short stacking energy: -193.462 Base-Backbone interact. energy: -0.290 local terms energy: -178.483516 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -35.887 flat angles C4'-P-C4' energy: -35.940 flat angles P-C4'-P energy: -29.452 tors. eta vs tors. theta energy: -53.046 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: 8 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -544.861445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.861445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.985692 (E_RNA) where: Base-Base interactions energy: -373.489 where: short stacking energy: -160.920 Base-Backbone interact. energy: -1.168 local terms energy: -170.328887 where: bonds (distance) C4'-P energy: -34.032 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -29.052 tors. eta vs tors. theta energy: -43.270 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -504.476770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.476770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.513367 (E_RNA) where: Base-Base interactions energy: -359.297 where: short stacking energy: -158.980 Base-Backbone interact. energy: 0.603 local terms energy: -145.819068 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -335.703649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.703649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.707222 (E_RNA) where: Base-Base interactions energy: -207.694 where: short stacking energy: -112.548 Base-Backbone interact. energy: -0.056 local terms energy: -127.957487 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -24.395 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: 3 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -299.003711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.003711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.035442 (E_RNA) where: Base-Base interactions energy: -193.403 where: short stacking energy: -85.678 Base-Backbone interact. energy: -0.070 local terms energy: -105.562328 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: -19.007 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -627.579091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.579091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.579091 (E_RNA) where: Base-Base interactions energy: -451.290 where: short stacking energy: -200.781 Base-Backbone interact. energy: 1.646 local terms energy: -177.934877 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -35.814 flat angles P-C4'-P energy: -28.335 tors. eta vs tors. theta energy: -52.685 Dist. restrs. and SS energy: 0.000 (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: 467 Temperature: 0.950000 Total energy: -624.004887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.004887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.055510 (E_RNA) where: Base-Base interactions energy: -434.834 where: short stacking energy: -201.198 Base-Backbone interact. energy: -0.009 local terms energy: -189.211844 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -34.759 flat angles C4'-P-C4' energy: -37.344 flat angles P-C4'-P energy: -31.844 tors. eta vs tors. theta energy: -56.933 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: 10 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -605.496508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.496508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.504248 (E_RNA) where: Base-Base interactions energy: -419.585 where: short stacking energy: -174.577 Base-Backbone interact. energy: 0.055 local terms energy: -185.973626 where: bonds (distance) C4'-P energy: -37.594 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -41.426 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -56.276 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -609.000405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.000405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.042986 (E_RNA) where: Base-Base interactions energy: -423.870 where: short stacking energy: -192.369 Base-Backbone interact. energy: -0.421 local terms energy: -184.752880 where: bonds (distance) C4'-P energy: -33.061 bonds (distance) P-C4' energy: -35.523 flat angles C4'-P-C4' energy: -38.979 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -54.811 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: 6 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -588.872555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.872555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.971564 (E_RNA) where: Base-Base interactions energy: -409.890 where: short stacking energy: -181.115 Base-Backbone interact. energy: -0.045 local terms energy: -179.036782 where: bonds (distance) C4'-P energy: -28.878 bonds (distance) P-C4' energy: -34.330 flat angles C4'-P-C4' energy: -37.953 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -54.307 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -589.858193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.858193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.998822 (E_RNA) where: Base-Base interactions energy: -416.996 where: short stacking energy: -188.921 Base-Backbone interact. energy: 1.355 local terms energy: -174.357951 where: bonds (distance) C4'-P energy: -33.320 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -36.654 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -574.285582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.285582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.377299 (E_RNA) where: Base-Base interactions energy: -398.086 where: short stacking energy: -178.314 Base-Backbone interact. energy: -0.070 local terms energy: -176.221013 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -37.948 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -55.589 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: 8, replica: 9 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -516.316765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.316765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.453108 (E_RNA) where: Base-Base interactions energy: -377.019 where: short stacking energy: -167.713 Base-Backbone interact. energy: -0.805 local terms energy: -138.628326 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -46.288 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -319.172779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.172779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.195339 (E_RNA) where: Base-Base interactions energy: -181.272 where: short stacking energy: -85.249 Base-Backbone interact. energy: -0.560 local terms energy: -137.363696 where: bonds (distance) C4'-P energy: -30.968 bonds (distance) P-C4' energy: -34.016 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -19.618 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -352.055580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.055580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.281300 (E_RNA) where: Base-Base interactions energy: -247.015 where: short stacking energy: -99.862 Base-Backbone interact. energy: -0.161 local terms energy: -105.105822 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -19.401 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: 468 Temperature: 0.900000 Total energy: -644.626971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.626971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.733471 (E_RNA) where: Base-Base interactions energy: -445.409 where: short stacking energy: -194.750 Base-Backbone interact. energy: -0.750 local terms energy: -198.575242 where: bonds (distance) C4'-P energy: -33.671 bonds (distance) P-C4' energy: -36.848 flat angles C4'-P-C4' energy: -39.202 flat angles P-C4'-P energy: -32.169 tors. eta vs tors. theta energy: -56.686 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: 468 Temperature: 0.950000 Total energy: -617.330931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.330931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.418804 (E_RNA) where: Base-Base interactions energy: -430.723 where: short stacking energy: -193.173 Base-Backbone interact. energy: -1.214 local terms energy: -185.481591 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -34.160 flat angles C4'-P-C4' energy: -41.003 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: -52.153 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -614.580414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.580414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.840048 (E_RNA) where: Base-Base interactions energy: -432.174 where: short stacking energy: -192.934 Base-Backbone interact. energy: -0.915 local terms energy: -181.751253 where: bonds (distance) C4'-P energy: -32.503 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -38.326 flat angles P-C4'-P energy: -28.140 tors. eta vs tors. theta energy: -51.939 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: 2 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -603.118684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.118684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.131057 (E_RNA) where: Base-Base interactions energy: -415.666 where: short stacking energy: -172.461 Base-Backbone interact. energy: 0.466 local terms energy: -187.930912 where: bonds (distance) C4'-P energy: -30.245 bonds (distance) P-C4' energy: -38.564 flat angles C4'-P-C4' energy: -37.554 flat angles P-C4'-P energy: -28.338 tors. eta vs tors. theta energy: -53.229 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -598.529435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.529435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.704530 (E_RNA) where: Base-Base interactions energy: -415.179 where: short stacking energy: -184.834 Base-Backbone interact. energy: -1.173 local terms energy: -182.352562 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -36.416 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -55.188 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: 468 Temperature: 1.150000 Total energy: -586.933505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.933505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.158773 (E_RNA) where: Base-Base interactions energy: -408.475 where: short stacking energy: -176.591 Base-Backbone interact. energy: -0.051 local terms energy: -178.632220 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -32.540 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -52.806 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: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -557.472464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.472464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.661252 (E_RNA) where: Base-Base interactions energy: -392.810 where: short stacking energy: -167.330 Base-Backbone interact. energy: -0.242 local terms energy: -164.609301 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -51.131 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: 1 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -558.491926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.491926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.636505 (E_RNA) where: Base-Base interactions energy: -410.113 where: short stacking energy: -176.033 Base-Backbone interact. energy: -0.399 local terms energy: -148.124719 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -339.908867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.908867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.436075 (E_RNA) where: Base-Base interactions energy: -215.767 where: short stacking energy: -116.267 Base-Backbone interact. energy: -0.562 local terms energy: -124.107376 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -20.982 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: 5 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -313.493421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.493421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.769646 (E_RNA) where: Base-Base interactions energy: -194.592 where: short stacking energy: -108.617 Base-Backbone interact. energy: -3.230 local terms energy: -116.948025 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -33.459 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -17.297 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -630.199908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.199908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.258699 (E_RNA) where: Base-Base interactions energy: -444.133 where: short stacking energy: -188.651 Base-Backbone interact. energy: -0.621 local terms energy: -185.504804 where: bonds (distance) C4'-P energy: -32.688 bonds (distance) P-C4' energy: -33.006 flat angles C4'-P-C4' energy: -36.601 flat angles P-C4'-P energy: -29.390 tors. eta vs tors. theta energy: -53.819 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -618.168400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.168400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.219322 (E_RNA) where: Base-Base interactions energy: -433.294 where: short stacking energy: -190.428 Base-Backbone interact. energy: -1.071 local terms energy: -183.854807 where: bonds (distance) C4'-P energy: -35.514 bonds (distance) P-C4' energy: -31.240 flat angles C4'-P-C4' energy: -36.156 flat angles P-C4'-P energy: -29.840 tors. eta vs tors. theta energy: -51.106 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: 469 Temperature: 1.000000 Total energy: -601.659890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.659890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.698873 (E_RNA) where: Base-Base interactions energy: -426.638 where: short stacking energy: -194.492 Base-Backbone interact. energy: -0.329 local terms energy: -174.732252 where: bonds (distance) C4'-P energy: -35.016 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -28.797 tors. eta vs tors. theta energy: -50.920 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: 8 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -605.055127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.055127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.133279 (E_RNA) where: Base-Base interactions energy: -425.065 where: short stacking energy: -187.226 Base-Backbone interact. energy: -0.036 local terms energy: -180.031872 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -40.644 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -54.954 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -582.723753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.723753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.853511 (E_RNA) where: Base-Base interactions energy: -407.993 where: short stacking energy: -173.439 Base-Backbone interact. energy: -0.612 local terms energy: -174.248862 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -33.580 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -574.406262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.406262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.657051 (E_RNA) where: Base-Base interactions energy: -406.258 where: short stacking energy: -167.964 Base-Backbone interact. energy: -0.084 local terms energy: -168.315879 where: bonds (distance) C4'-P energy: -30.799 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -48.930 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: 9 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -558.244231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.244231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.279320 (E_RNA) where: Base-Base interactions energy: -397.572 where: short stacking energy: -167.993 Base-Backbone interact. energy: -0.591 local terms energy: -160.115585 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -34.568 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -48.733 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: 1 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -549.058467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.058467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.407342 (E_RNA) where: Base-Base interactions energy: -383.208 where: short stacking energy: -172.620 Base-Backbone interact. energy: -1.378 local terms energy: -164.821428 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -47.731 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -305.061151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.061151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.354121 (E_RNA) where: Base-Base interactions energy: -182.249 where: short stacking energy: -97.145 Base-Backbone interact. energy: -0.509 local terms energy: -122.595440 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -25.735 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -307.871298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.871298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.191972 (E_RNA) where: Base-Base interactions energy: -191.930 where: short stacking energy: -97.946 Base-Backbone interact. energy: 0.459 local terms energy: -116.721765 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -18.717 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: 10 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -630.544104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.544104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.587706 (E_RNA) where: Base-Base interactions energy: -436.755 where: short stacking energy: -192.309 Base-Backbone interact. energy: -0.592 local terms energy: -193.240279 where: bonds (distance) C4'-P energy: -34.612 bonds (distance) P-C4' energy: -38.328 flat angles C4'-P-C4' energy: -39.025 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -54.636 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: 2, replica: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -625.205908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.205908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.292465 (E_RNA) where: Base-Base interactions energy: -446.416 where: short stacking energy: -198.024 Base-Backbone interact. energy: -0.281 local terms energy: -178.595796 where: bonds (distance) C4'-P energy: -31.383 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -37.504 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -55.083 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -621.926748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.926748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.967600 (E_RNA) where: Base-Base interactions energy: -432.154 where: short stacking energy: -196.669 Base-Backbone interact. energy: -0.377 local terms energy: -189.436024 where: bonds (distance) C4'-P energy: -31.237 bonds (distance) P-C4' energy: -38.427 flat angles C4'-P-C4' energy: -36.707 flat angles P-C4'-P energy: -30.156 tors. eta vs tors. theta energy: -52.909 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: 470 Temperature: 1.050000 Total energy: -597.639942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.639942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.639942 (E_RNA) where: Base-Base interactions energy: -414.435 where: short stacking energy: -169.515 Base-Backbone interact. energy: -0.863 local terms energy: -182.341932 where: bonds (distance) C4'-P energy: -35.072 bonds (distance) P-C4' energy: -34.347 flat angles C4'-P-C4' energy: -39.420 flat angles P-C4'-P energy: -28.331 tors. eta vs tors. theta energy: -45.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -572.217946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.217946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.513505 (E_RNA) where: Base-Base interactions energy: -394.919 where: short stacking energy: -169.785 Base-Backbone interact. energy: -0.147 local terms energy: -177.447353 where: bonds (distance) C4'-P energy: -32.483 bonds (distance) P-C4' energy: -32.851 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -28.331 tors. eta vs tors. theta energy: -49.368 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: 6 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -581.204806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.204806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.245117 (E_RNA) where: Base-Base interactions energy: -414.488 where: short stacking energy: -182.732 Base-Backbone interact. energy: -0.012 local terms energy: -166.745910 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -50.214 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: 1 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -566.680991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.680991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.813886 (E_RNA) where: Base-Base interactions energy: -413.086 where: short stacking energy: -178.039 Base-Backbone interact. energy: -0.684 local terms energy: -153.043832 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -35.107 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -47.345 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -560.605686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.605686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.695537 (E_RNA) where: Base-Base interactions energy: -391.070 where: short stacking energy: -175.516 Base-Backbone interact. energy: -1.226 local terms energy: -168.398906 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -35.248 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -49.862 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: 5 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -306.866822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.866822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.021591 (E_RNA) where: Base-Base interactions energy: -199.640 where: short stacking energy: -98.254 Base-Backbone interact. energy: -0.578 local terms energy: -106.803469 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -13.671 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -18.582 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: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -344.200183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.200183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.255077 (E_RNA) where: Base-Base interactions energy: -221.761 where: short stacking energy: -111.994 Base-Backbone interact. energy: -1.027 local terms energy: -121.467425 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -32.029 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -8.590 tors. eta vs tors. theta energy: -27.219 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: 10 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -631.760956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.760956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.909205 (E_RNA) where: Base-Base interactions energy: -441.845 where: short stacking energy: -191.973 Base-Backbone interact. energy: -0.119 local terms energy: -189.945179 where: bonds (distance) C4'-P energy: -34.828 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -40.337 flat angles P-C4'-P energy: -30.218 tors. eta vs tors. theta energy: -55.693 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: 8 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -616.698426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.698426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.726796 (E_RNA) where: Base-Base interactions energy: -432.916 where: short stacking energy: -187.748 Base-Backbone interact. energy: -0.172 local terms energy: -183.639201 where: bonds (distance) C4'-P energy: -32.746 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -36.735 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -55.915 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: 471 Temperature: 1.000000 Total energy: -613.534049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.534049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.537317 (E_RNA) where: Base-Base interactions energy: -431.094 where: short stacking energy: -191.260 Base-Backbone interact. energy: -0.007 local terms energy: -182.436573 where: bonds (distance) C4'-P energy: -35.127 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -36.413 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -54.720 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: 471 Temperature: 1.050000 Total energy: -598.203445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.203445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.406421 (E_RNA) where: Base-Base interactions energy: -428.064 where: short stacking energy: -195.279 Base-Backbone interact. energy: -0.229 local terms energy: -170.113673 where: bonds (distance) C4'-P energy: -31.855 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -40.679 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -53.657 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -600.503748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.503748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.537577 (E_RNA) where: Base-Base interactions energy: -432.174 where: short stacking energy: -180.640 Base-Backbone interact. energy: -0.205 local terms energy: -168.158799 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -36.413 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -50.352 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: 471 Temperature: 1.150000 Total energy: -577.859657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.859657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.043118 (E_RNA) where: Base-Base interactions energy: -405.918 where: short stacking energy: -183.714 Base-Backbone interact. energy: -0.528 local terms energy: -171.596813 where: bonds (distance) C4'-P energy: -34.640 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -36.056 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -52.616 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: 1 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -567.724580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.724580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.735403 (E_RNA) where: Base-Base interactions energy: -407.314 where: short stacking energy: -178.537 Base-Backbone interact. energy: -0.297 local terms energy: -160.124286 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -49.139 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: 9 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -510.009294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.009294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.248177 (E_RNA) where: Base-Base interactions energy: -347.035 where: short stacking energy: -153.978 Base-Backbone interact. energy: -1.123 local terms energy: -162.090349 where: bonds (distance) C4'-P energy: -32.074 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -44.701 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: 5 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -308.723483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.723483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.862569 (E_RNA) where: Base-Base interactions energy: -185.678 where: short stacking energy: -89.654 Base-Backbone interact. energy: -0.541 local terms energy: -122.642663 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -37.340 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -12.305 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: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -338.530008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.530008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.656290 (E_RNA) where: Base-Base interactions energy: -224.342 where: short stacking energy: -104.625 Base-Backbone interact. energy: 0.451 local terms energy: -114.765348 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -35.152 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -20.174 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -622.405833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.405833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.460670 (E_RNA) where: Base-Base interactions energy: -435.995 where: short stacking energy: -188.421 Base-Backbone interact. energy: -0.006 local terms energy: -186.460301 where: bonds (distance) C4'-P energy: -33.360 bonds (distance) P-C4' energy: -34.943 flat angles C4'-P-C4' energy: -37.727 flat angles P-C4'-P energy: -29.158 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -640.129816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.129816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.223776 (E_RNA) where: Base-Base interactions energy: -443.414 where: short stacking energy: -197.919 Base-Backbone interact. energy: -1.945 local terms energy: -194.865361 where: bonds (distance) C4'-P energy: -36.856 bonds (distance) P-C4' energy: -34.281 flat angles C4'-P-C4' energy: -40.880 flat angles P-C4'-P energy: -29.093 tors. eta vs tors. theta energy: -53.756 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: 4 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -623.226318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.226318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.256628 (E_RNA) where: Base-Base interactions energy: -434.647 where: short stacking energy: -191.905 Base-Backbone interact. energy: -0.893 local terms energy: -187.715692 where: bonds (distance) C4'-P energy: -33.601 bonds (distance) P-C4' energy: -35.280 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -55.397 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: 2 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -590.426478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.426478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.469533 (E_RNA) where: Base-Base interactions energy: -409.243 where: short stacking energy: -182.269 Base-Backbone interact. energy: -0.093 local terms energy: -181.133350 where: bonds (distance) C4'-P energy: -32.163 bonds (distance) P-C4' energy: -33.866 flat angles C4'-P-C4' energy: -36.068 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -51.959 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: 6 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -586.224484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.224484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.224484 (E_RNA) where: Base-Base interactions energy: -416.142 where: short stacking energy: -178.289 Base-Backbone interact. energy: -0.242 local terms energy: -169.840450 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -36.561 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -52.713 Dist. restrs. and SS energy: -0.000 (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: 472 Temperature: 1.150000 Total energy: -575.154674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.154674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.381731 (E_RNA) where: Base-Base interactions energy: -402.257 where: short stacking energy: -184.418 Base-Backbone interact. energy: -1.019 local terms energy: -172.106253 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -39.969 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -51.194 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: 9 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -535.777330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.777330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.866563 (E_RNA) where: Base-Base interactions energy: -378.914 where: short stacking energy: -175.969 Base-Backbone interact. energy: -0.277 local terms energy: -156.675619 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -32.737 flat angles C4'-P-C4' energy: -35.337 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -45.409 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: 1 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -542.768863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.768863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.254236 (E_RNA) where: Base-Base interactions energy: -372.511 where: short stacking energy: -161.085 Base-Backbone interact. energy: -2.567 local terms energy: -168.177026 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -39.226 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -52.971 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: 9, replica: 3 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -370.462233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.462233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.009073 (E_RNA) where: Base-Base interactions energy: -246.424 where: short stacking energy: -118.985 Base-Backbone interact. energy: 0.306 local terms energy: -124.891214 where: bonds (distance) C4'-P energy: -30.997 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -26.636 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: 10, replica: 5 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -303.119980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.119980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.270772 (E_RNA) where: Base-Base interactions energy: -189.961 where: short stacking energy: -97.343 Base-Backbone interact. energy: -0.525 local terms energy: -112.784630 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -14.252 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: 10 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -627.175358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.175358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.188940 (E_RNA) where: Base-Base interactions energy: -442.799 where: short stacking energy: -197.092 Base-Backbone interact. energy: -0.932 local terms energy: -183.457409 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -36.405 flat angles C4'-P-C4' energy: -39.094 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -56.560 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: 473 Temperature: 0.950000 Total energy: -621.682930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.682930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.777762 (E_RNA) where: Base-Base interactions energy: -444.196 where: short stacking energy: -193.832 Base-Backbone interact. energy: 0.350 local terms energy: -177.932130 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -38.684 flat angles P-C4'-P energy: -28.821 tors. eta vs tors. theta energy: -54.008 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: 8 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -612.866367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.866367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.884264 (E_RNA) where: Base-Base interactions energy: -434.226 where: short stacking energy: -186.502 Base-Backbone interact. energy: -0.013 local terms energy: -178.644594 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -36.828 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -29.328 tors. eta vs tors. theta energy: -50.881 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: 473 Temperature: 1.050000 Total energy: -600.700032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.700032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.762951 (E_RNA) where: Base-Base interactions energy: -413.306 where: short stacking energy: -175.426 Base-Backbone interact. energy: -0.035 local terms energy: -187.422112 where: bonds (distance) C4'-P energy: -36.004 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -39.005 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -53.370 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -596.969060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.969060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.036970 (E_RNA) where: Base-Base interactions energy: -426.848 where: short stacking energy: -180.460 Base-Backbone interact. energy: -0.981 local terms energy: -169.208091 where: bonds (distance) C4'-P energy: -33.002 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -53.958 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: 7 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -565.979114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.979114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.199345 (E_RNA) where: Base-Base interactions energy: -399.306 where: short stacking energy: -176.272 Base-Backbone interact. energy: -0.420 local terms energy: -166.473697 where: bonds (distance) C4'-P energy: -34.891 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -544.926692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.926692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.377691 (E_RNA) where: Base-Base interactions energy: -389.209 where: short stacking energy: -171.375 Base-Backbone interact. energy: -0.679 local terms energy: -155.489201 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -37.960 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -45.166 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: 8, replica: 1 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -530.409482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.409482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.524138 (E_RNA) where: Base-Base interactions energy: -381.857 where: short stacking energy: -166.565 Base-Backbone interact. energy: -0.153 local terms energy: -148.514497 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -43.652 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -327.346477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.346477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.412925 (E_RNA) where: Base-Base interactions energy: -207.003 where: short stacking energy: -108.896 Base-Backbone interact. energy: 1.792 local terms energy: -122.202204 where: bonds (distance) C4'-P energy: -29.536 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -21.107 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: 473 Temperature: 1.350000 Total energy: -310.791664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.791664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.270741 (E_RNA) where: Base-Base interactions energy: -197.546 where: short stacking energy: -90.575 Base-Backbone interact. energy: -1.323 local terms energy: -112.401529 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -32.007 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -17.914 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: 474 Temperature: 0.900000 Total energy: -633.094371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.094371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.111124 (E_RNA) where: Base-Base interactions energy: -443.531 where: short stacking energy: -193.861 Base-Backbone interact. energy: -0.094 local terms energy: -189.486008 where: bonds (distance) C4'-P energy: -35.622 bonds (distance) P-C4' energy: -32.525 flat angles C4'-P-C4' energy: -36.971 flat angles P-C4'-P energy: -30.246 tors. eta vs tors. theta energy: -54.122 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -619.715661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.715661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.900832 (E_RNA) where: Base-Base interactions energy: -438.224 where: short stacking energy: -195.566 Base-Backbone interact. energy: -0.013 local terms energy: -181.663796 where: bonds (distance) C4'-P energy: -33.887 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -38.546 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -55.684 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: 8 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -609.083498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.083498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.373438 (E_RNA) where: Base-Base interactions energy: -419.938 where: short stacking energy: -177.058 Base-Backbone interact. energy: -0.297 local terms energy: -189.139219 where: bonds (distance) C4'-P energy: -35.589 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -40.494 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -55.176 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -605.753863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.753863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.753863 (E_RNA) where: Base-Base interactions energy: -429.396 where: short stacking energy: -182.304 Base-Backbone interact. energy: -1.485 local terms energy: -174.873353 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -36.463 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -54.630 Dist. restrs. and SS energy: -0.000 (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: 474 Temperature: 1.100000 Total energy: -585.162095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.162095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.174099 (E_RNA) where: Base-Base interactions energy: -421.956 where: short stacking energy: -185.134 Base-Backbone interact. energy: 0.477 local terms energy: -163.694701 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -51.678 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: 7 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -575.157182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.157182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.667237 (E_RNA) where: Base-Base interactions energy: -403.831 where: short stacking energy: -176.061 Base-Backbone interact. energy: -0.129 local terms energy: -171.707238 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -41.210 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -567.016001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.016001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.051718 (E_RNA) where: Base-Base interactions energy: -398.663 where: short stacking energy: -182.020 Base-Backbone interact. energy: -1.899 local terms energy: -166.489324 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -36.570 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -51.520 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -527.887135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.887135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.355083 (E_RNA) where: Base-Base interactions energy: -370.366 where: short stacking energy: -173.085 Base-Backbone interact. energy: -0.571 local terms energy: -157.418863 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -51.667 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: 3 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -339.808840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.808840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.994325 (E_RNA) where: Base-Base interactions energy: -208.056 where: short stacking energy: -117.597 Base-Backbone interact. energy: -0.039 local terms energy: -131.899793 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -26.749 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -300.969135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.969135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.005145 (E_RNA) where: Base-Base interactions energy: -201.782 where: short stacking energy: -114.230 Base-Backbone interact. energy: -0.522 local terms energy: -98.700867 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -12.521 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -631.468813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.468813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.496962 (E_RNA) where: Base-Base interactions energy: -445.235 where: short stacking energy: -199.653 Base-Backbone interact. energy: -0.592 local terms energy: -185.669449 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -33.871 flat angles C4'-P-C4' energy: -40.628 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -54.380 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: 10 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -617.766244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.766244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.836957 (E_RNA) where: Base-Base interactions energy: -432.810 where: short stacking energy: -190.563 Base-Backbone interact. energy: -1.051 local terms energy: -183.975455 where: bonds (distance) C4'-P energy: -33.183 bonds (distance) P-C4' energy: -34.051 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -30.708 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -614.803061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.803061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.957486 (E_RNA) where: Base-Base interactions energy: -420.559 where: short stacking energy: -188.925 Base-Backbone interact. energy: -0.066 local terms energy: -194.332653 where: bonds (distance) C4'-P energy: -31.793 bonds (distance) P-C4' energy: -39.227 flat angles C4'-P-C4' energy: -40.340 flat angles P-C4'-P energy: -28.544 tors. eta vs tors. theta energy: -54.427 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -598.511935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.511935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.697044 (E_RNA) where: Base-Base interactions energy: -417.386 where: short stacking energy: -183.544 Base-Backbone interact. energy: -1.189 local terms energy: -180.122196 where: bonds (distance) C4'-P energy: -33.431 bonds (distance) P-C4' energy: -38.450 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -583.855173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.855173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.938149 (E_RNA) where: Base-Base interactions energy: -415.698 where: short stacking energy: -177.873 Base-Backbone interact. energy: -0.323 local terms energy: -167.916693 where: bonds (distance) C4'-P energy: -32.578 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -49.902 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: 475 Temperature: 1.150000 Total energy: -561.623976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.623976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.740945 (E_RNA) where: Base-Base interactions energy: -397.401 where: short stacking energy: -180.769 Base-Backbone interact. energy: -1.569 local terms energy: -162.771442 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -50.863 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: 7 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -548.494878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.494878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.760920 (E_RNA) where: Base-Base interactions energy: -386.660 where: short stacking energy: -165.074 Base-Backbone interact. energy: -0.228 local terms energy: -162.873385 where: bonds (distance) C4'-P energy: -34.749 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -43.231 Dist. restrs. and SS energy: 1.266 (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: 475 Temperature: 1.250000 Total energy: -502.343972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.343972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.410403 (E_RNA) where: Base-Base interactions energy: -344.378 where: short stacking energy: -158.658 Base-Backbone interact. energy: -0.010 local terms energy: -158.022216 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -36.212 flat angles C4'-P-C4' energy: -37.342 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -41.241 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -313.545383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.545383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.571268 (E_RNA) where: Base-Base interactions energy: -202.540 where: short stacking energy: -106.182 Base-Backbone interact. energy: -1.336 local terms energy: -109.696218 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -32.723 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -15.853 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: 5 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -317.743826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.743826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.378103 (E_RNA) where: Base-Base interactions energy: -194.217 where: short stacking energy: -92.596 Base-Backbone interact. energy: 0.531 local terms energy: -124.691403 where: bonds (distance) C4'-P energy: -31.748 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -27.360 tors. eta vs tors. theta energy: -16.027 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -633.494308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.494308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.652236 (E_RNA) where: Base-Base interactions energy: -444.707 where: short stacking energy: -199.393 Base-Backbone interact. energy: -0.706 local terms energy: -188.239978 where: bonds (distance) C4'-P energy: -31.313 bonds (distance) P-C4' energy: -35.101 flat angles C4'-P-C4' energy: -38.428 flat angles P-C4'-P energy: -28.198 tors. eta vs tors. theta energy: -55.199 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: 10 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -619.231008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.231008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.352843 (E_RNA) where: Base-Base interactions energy: -434.234 where: short stacking energy: -192.189 Base-Backbone interact. energy: -0.437 local terms energy: -184.682466 where: bonds (distance) C4'-P energy: -34.818 bonds (distance) P-C4' energy: -37.224 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -56.212 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: 476 Temperature: 1.000000 Total energy: -597.558542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.558542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.631506 (E_RNA) where: Base-Base interactions energy: -413.827 where: short stacking energy: -181.339 Base-Backbone interact. energy: -0.017 local terms energy: -183.787337 where: bonds (distance) C4'-P energy: -31.411 bonds (distance) P-C4' energy: -31.966 flat angles C4'-P-C4' energy: -37.750 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -53.677 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: 476 Temperature: 1.050000 Total energy: -589.064801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.064801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.064801 (E_RNA) where: Base-Base interactions energy: -419.806 where: short stacking energy: -176.886 Base-Backbone interact. energy: -0.505 local terms energy: -168.753725 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -33.754 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -54.948 Dist. restrs. and SS energy: -0.000 (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: 476 Temperature: 1.100000 Total energy: -589.350545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.350545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.610420 (E_RNA) where: Base-Base interactions energy: -415.614 where: short stacking energy: -179.470 Base-Backbone interact. energy: -0.480 local terms energy: -173.517094 where: bonds (distance) C4'-P energy: -36.095 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -37.168 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -577.394417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.394417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.629586 (E_RNA) where: Base-Base interactions energy: -408.469 where: short stacking energy: -178.477 Base-Backbone interact. energy: -0.052 local terms energy: -169.108386 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -51.406 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: 7, replica: 7 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -579.734826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.734826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.973249 (E_RNA) where: Base-Base interactions energy: -404.039 where: short stacking energy: -171.733 Base-Backbone interact. energy: -0.764 local terms energy: -175.170561 where: bonds (distance) C4'-P energy: -32.741 bonds (distance) P-C4' energy: -34.123 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -48.657 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: 9 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -494.928910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.928910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.987860 (E_RNA) where: Base-Base interactions energy: -342.212 where: short stacking energy: -173.304 Base-Backbone interact. energy: -0.177 local terms energy: -152.599277 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -43.099 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: 5 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -304.303769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.303769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.358539 (E_RNA) where: Base-Base interactions energy: -200.021 where: short stacking energy: -101.753 Base-Backbone interact. energy: 3.294 local terms energy: -107.630791 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: -21.216 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -325.676463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.676463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.793510 (E_RNA) where: Base-Base interactions energy: -192.678 where: short stacking energy: -107.933 Base-Backbone interact. energy: -0.207 local terms energy: -132.908615 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -21.270 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: 477 Temperature: 0.900000 Total energy: -631.124274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.124274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.176484 (E_RNA) where: Base-Base interactions energy: -446.995 where: short stacking energy: -200.838 Base-Backbone interact. energy: -0.055 local terms energy: -184.126666 where: bonds (distance) C4'-P energy: -33.998 bonds (distance) P-C4' energy: -34.824 flat angles C4'-P-C4' energy: -36.000 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -56.274 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: 10 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -621.446619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.446619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.640655 (E_RNA) where: Base-Base interactions energy: -441.694 where: short stacking energy: -196.548 Base-Backbone interact. energy: -0.037 local terms energy: -179.909195 where: bonds (distance) C4'-P energy: -32.281 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -38.479 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -55.989 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: 477 Temperature: 1.000000 Total energy: -619.091605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.091605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.159366 (E_RNA) where: Base-Base interactions energy: -439.056 where: short stacking energy: -193.411 Base-Backbone interact. energy: -0.030 local terms energy: -180.073638 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -30.156 tors. eta vs tors. theta energy: -55.623 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -596.017592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.017592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.089306 (E_RNA) where: Base-Base interactions energy: -419.999 where: short stacking energy: -182.652 Base-Backbone interact. energy: 2.029 local terms energy: -178.119304 where: bonds (distance) C4'-P energy: -33.161 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -29.913 tors. eta vs tors. theta energy: -52.136 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: 477 Temperature: 1.100000 Total energy: -599.527191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.527191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.626013 (E_RNA) where: Base-Base interactions energy: -415.254 where: short stacking energy: -188.468 Base-Backbone interact. energy: -0.798 local terms energy: -183.573471 where: bonds (distance) C4'-P energy: -31.474 bonds (distance) P-C4' energy: -37.099 flat angles C4'-P-C4' energy: -36.807 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -51.372 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -579.216699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.216699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.238855 (E_RNA) where: Base-Base interactions energy: -414.193 where: short stacking energy: -181.204 Base-Backbone interact. energy: -0.864 local terms energy: -164.181489 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -55.003 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: 477 Temperature: 1.200000 Total energy: -562.602532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.602532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.879822 (E_RNA) where: Base-Base interactions energy: -403.616 where: short stacking energy: -174.002 Base-Backbone interact. energy: -0.568 local terms energy: -158.696780 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -52.893 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: 9 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -477.602856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.602856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.227196 (E_RNA) where: Base-Base interactions energy: -326.685 where: short stacking energy: -160.309 Base-Backbone interact. energy: -0.125 local terms energy: -151.417062 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -36.610 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -47.091 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -315.106679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.106679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.121055 (E_RNA) where: Base-Base interactions energy: -201.414 where: short stacking energy: -96.929 Base-Backbone interact. energy: -0.511 local terms energy: -113.195972 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -17.610 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: 3 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -319.369321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.369321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.618193 (E_RNA) where: Base-Base interactions energy: -198.609 where: short stacking energy: -89.347 Base-Backbone interact. energy: 1.020 local terms energy: -122.029459 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -17.778 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: 10 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -630.801870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.801870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.879666 (E_RNA) where: Base-Base interactions energy: -435.407 where: short stacking energy: -191.405 Base-Backbone interact. energy: -0.308 local terms energy: -195.164398 where: bonds (distance) C4'-P energy: -32.206 bonds (distance) P-C4' energy: -35.793 flat angles C4'-P-C4' energy: -39.585 flat angles P-C4'-P energy: -31.213 tors. eta vs tors. theta energy: -56.367 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: 478 Temperature: 0.950000 Total energy: -630.882228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.882228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.916363 (E_RNA) where: Base-Base interactions energy: -441.330 where: short stacking energy: -194.923 Base-Backbone interact. energy: 0.253 local terms energy: -189.839218 where: bonds (distance) C4'-P energy: -32.901 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -38.285 flat angles P-C4'-P energy: -33.074 tors. eta vs tors. theta energy: -54.170 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: 6 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -621.836405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.836405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.930340 (E_RNA) where: Base-Base interactions energy: -430.921 where: short stacking energy: -196.720 Base-Backbone interact. energy: -0.657 local terms energy: -190.352367 where: bonds (distance) C4'-P energy: -35.672 bonds (distance) P-C4' energy: -36.229 flat angles C4'-P-C4' energy: -37.303 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -53.720 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -608.941005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.941005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.995513 (E_RNA) where: Base-Base interactions energy: -424.254 where: short stacking energy: -188.936 Base-Backbone interact. energy: -0.450 local terms energy: -184.291887 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -34.955 flat angles C4'-P-C4' energy: -37.222 flat angles P-C4'-P energy: -29.861 tors. eta vs tors. theta energy: -56.153 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: 478 Temperature: 1.100000 Total energy: -571.363943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.363943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.457440 (E_RNA) where: Base-Base interactions energy: -408.299 where: short stacking energy: -172.704 Base-Backbone interact. energy: 1.205 local terms energy: -164.362771 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -49.986 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: 478 Temperature: 1.150000 Total energy: -563.067578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.067578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.254239 (E_RNA) where: Base-Base interactions energy: -397.744 where: short stacking energy: -185.350 Base-Backbone interact. energy: -0.009 local terms energy: -165.500841 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -53.548 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -567.988066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.988066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.369008 (E_RNA) where: Base-Base interactions energy: -405.753 where: short stacking energy: -180.806 Base-Backbone interact. energy: -0.044 local terms energy: -162.571981 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -34.102 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -48.107 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: 478 Temperature: 1.250000 Total energy: -468.483405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.483405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.540046 (E_RNA) where: Base-Base interactions energy: -325.476 where: short stacking energy: -146.672 Base-Backbone interact. energy: -0.203 local terms energy: -142.860914 where: bonds (distance) C4'-P energy: -32.065 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -38.011 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -340.228866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.228866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.464761 (E_RNA) where: Base-Base interactions energy: -213.676 where: short stacking energy: -102.520 Base-Backbone interact. energy: -0.087 local terms energy: -126.701636 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -23.131 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -301.205304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.205304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.337001 (E_RNA) where: Base-Base interactions energy: -192.852 where: short stacking energy: -94.502 Base-Backbone interact. energy: -0.547 local terms energy: -107.938080 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -18.812 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: 10 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -634.412722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.412722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.472942 (E_RNA) where: Base-Base interactions energy: -446.156 where: short stacking energy: -197.909 Base-Backbone interact. energy: -0.154 local terms energy: -188.162588 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -37.672 flat angles C4'-P-C4' energy: -37.055 flat angles P-C4'-P energy: -30.072 tors. eta vs tors. theta energy: -53.933 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: 479 Temperature: 0.950000 Total energy: -639.278258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.278258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.335640 (E_RNA) where: Base-Base interactions energy: -448.600 where: short stacking energy: -201.012 Base-Backbone interact. energy: -0.552 local terms energy: -190.183123 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -35.197 flat angles C4'-P-C4' energy: -41.194 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -56.140 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -608.758257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.758257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.854323 (E_RNA) where: Base-Base interactions energy: -432.043 where: short stacking energy: -187.929 Base-Backbone interact. energy: -0.315 local terms energy: -176.496077 where: bonds (distance) C4'-P energy: -32.164 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -35.935 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -53.339 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -591.993073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.993073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.165251 (E_RNA) where: Base-Base interactions energy: -419.924 where: short stacking energy: -186.736 Base-Backbone interact. energy: -0.110 local terms energy: -172.131649 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -39.776 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -55.016 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: 7 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -576.744586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.744586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.828341 (E_RNA) where: Base-Base interactions energy: -405.559 where: short stacking energy: -184.385 Base-Backbone interact. energy: -1.026 local terms energy: -170.242994 where: bonds (distance) C4'-P energy: -32.628 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -52.257 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: 479 Temperature: 1.150000 Total energy: -574.193546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.193546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.393025 (E_RNA) where: Base-Base interactions energy: -403.299 where: short stacking energy: -180.310 Base-Backbone interact. energy: -0.860 local terms energy: -170.234129 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -41.231 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -49.717 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: 479 Temperature: 1.200000 Total energy: -550.717833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.717833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.062747 (E_RNA) where: Base-Base interactions energy: -389.632 where: short stacking energy: -169.822 Base-Backbone interact. energy: -0.274 local terms energy: -161.157097 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -33.683 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -501.297284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.297284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.674579 (E_RNA) where: Base-Base interactions energy: -342.655 where: short stacking energy: -152.629 Base-Backbone interact. energy: -0.125 local terms energy: -158.894665 where: bonds (distance) C4'-P energy: -30.853 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -42.659 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: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -350.063596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.063596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.357621 (E_RNA) where: Base-Base interactions energy: -213.086 where: short stacking energy: -101.231 Base-Backbone interact. energy: -0.203 local terms energy: -137.068980 where: bonds (distance) C4'-P energy: -33.677 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -28.285 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: 5 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -302.838831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.838831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.985792 (E_RNA) where: Base-Base interactions energy: -195.261 where: short stacking energy: -96.939 Base-Backbone interact. energy: 1.558 local terms energy: -109.282740 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -21.039 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: 4 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -626.669006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.669006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.909595 (E_RNA) where: Base-Base interactions energy: -440.346 where: short stacking energy: -193.662 Base-Backbone interact. energy: -0.360 local terms energy: -186.204257 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -32.364 flat angles C4'-P-C4' energy: -38.021 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -58.122 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -617.856028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.856028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.956010 (E_RNA) where: Base-Base interactions energy: -427.591 where: short stacking energy: -198.023 Base-Backbone interact. energy: -0.787 local terms energy: -189.577933 where: bonds (distance) C4'-P energy: -32.313 bonds (distance) P-C4' energy: -40.636 flat angles C4'-P-C4' energy: -37.014 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -56.607 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -601.699677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.699677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.751842 (E_RNA) where: Base-Base interactions energy: -423.090 where: short stacking energy: -183.574 Base-Backbone interact. energy: -0.967 local terms energy: -177.695026 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -36.466 flat angles C4'-P-C4' energy: -38.496 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -51.558 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -615.191027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.191027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.313476 (E_RNA) where: Base-Base interactions energy: -436.670 where: short stacking energy: -201.132 Base-Backbone interact. energy: -0.220 local terms energy: -178.423310 where: bonds (distance) C4'-P energy: -30.671 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -30.619 tors. eta vs tors. theta energy: -55.180 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: 480 Temperature: 1.100000 Total energy: -589.185560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.185560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.417842 (E_RNA) where: Base-Base interactions energy: -415.757 where: short stacking energy: -184.047 Base-Backbone interact. energy: -0.581 local terms energy: -173.080209 where: bonds (distance) C4'-P energy: -32.832 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -53.576 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: 7 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -560.004293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.004293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.097207 (E_RNA) where: Base-Base interactions energy: -394.360 where: short stacking energy: -174.203 Base-Backbone interact. energy: -0.122 local terms energy: -165.615922 where: bonds (distance) C4'-P energy: -30.911 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -492.072390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.072390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.387406 (E_RNA) where: Base-Base interactions energy: -333.757 where: short stacking energy: -175.225 Base-Backbone interact. energy: -0.211 local terms energy: -158.419724 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -48.579 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: 8, replica: 2 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -554.227012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.227012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.456607 (E_RNA) where: Base-Base interactions energy: -399.753 where: short stacking energy: -188.962 Base-Backbone interact. energy: 1.631 local terms energy: -156.334545 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -39.007 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -44.739 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: 5 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -328.436751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.436751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.898529 (E_RNA) where: Base-Base interactions energy: -209.263 where: short stacking energy: -113.468 Base-Backbone interact. energy: -1.663 local terms energy: -117.973025 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -39.909 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -8.805 tors. eta vs tors. theta energy: -21.792 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -308.001307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.001307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.549663 (E_RNA) where: Base-Base interactions energy: -186.041 where: short stacking energy: -96.157 Base-Backbone interact. energy: 0.691 local terms energy: -123.200002 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -18.120 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -622.712746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.712746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.799027 (E_RNA) where: Base-Base interactions energy: -444.644 where: short stacking energy: -192.149 Base-Backbone interact. energy: -0.675 local terms energy: -177.479607 where: bonds (distance) C4'-P energy: -31.359 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -38.711 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -52.685 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -619.974495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.974495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.069038 (E_RNA) where: Base-Base interactions energy: -425.221 where: short stacking energy: -196.223 Base-Backbone interact. energy: -0.635 local terms energy: -194.212778 where: bonds (distance) C4'-P energy: -32.711 bonds (distance) P-C4' energy: -38.230 flat angles C4'-P-C4' energy: -38.425 flat angles P-C4'-P energy: -28.428 tors. eta vs tors. theta energy: -56.418 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: 8 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -604.810826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.810826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.924502 (E_RNA) where: Base-Base interactions energy: -430.074 where: short stacking energy: -189.517 Base-Backbone interact. energy: -0.511 local terms energy: -174.338842 where: bonds (distance) C4'-P energy: -36.607 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -53.423 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -607.493418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.493418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.552358 (E_RNA) where: Base-Base interactions energy: -429.140 where: short stacking energy: -189.211 Base-Backbone interact. energy: -1.981 local terms energy: -176.431344 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -37.907 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -53.987 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: 6 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -597.808428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.808428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.929837 (E_RNA) where: Base-Base interactions energy: -421.570 where: short stacking energy: -186.650 Base-Backbone interact. energy: -0.681 local terms energy: -175.678880 where: bonds (distance) C4'-P energy: -32.381 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -35.365 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -51.072 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: 7 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -580.641104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.641104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.854997 (E_RNA) where: Base-Base interactions energy: -408.484 where: short stacking energy: -182.440 Base-Backbone interact. energy: -0.086 local terms energy: -172.284709 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -36.519 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -56.689 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -462.324147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.324147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.901780 (E_RNA) where: Base-Base interactions energy: -329.089 where: short stacking energy: -138.622 Base-Backbone interact. energy: 1.037 local terms energy: -134.849490 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -33.234 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: 8, replica: 2 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -563.157529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.157529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.980041 (E_RNA) where: Base-Base interactions energy: -396.377 where: short stacking energy: -171.279 Base-Backbone interact. energy: -0.742 local terms energy: -166.861270 where: bonds (distance) C4'-P energy: -30.500 bonds (distance) P-C4' energy: -37.144 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -370.240599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.240599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.705826 (E_RNA) where: Base-Base interactions energy: -236.154 where: short stacking energy: -127.251 Base-Backbone interact. energy: -0.870 local terms energy: -133.682095 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -29.620 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -320.856749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.856749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.140213 (E_RNA) where: Base-Base interactions energy: -202.179 where: short stacking energy: -100.715 Base-Backbone interact. energy: -0.493 local terms energy: -118.468282 where: bonds (distance) C4'-P energy: -32.102 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -14.088 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: 4 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -638.733133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.733133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.792716 (E_RNA) where: Base-Base interactions energy: -446.268 where: short stacking energy: -197.168 Base-Backbone interact. energy: 0.323 local terms energy: -192.847980 where: bonds (distance) C4'-P energy: -36.215 bonds (distance) P-C4' energy: -32.551 flat angles C4'-P-C4' energy: -37.246 flat angles P-C4'-P energy: -30.237 tors. eta vs tors. theta energy: -56.599 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -620.120587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.120587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.160144 (E_RNA) where: Base-Base interactions energy: -434.141 where: short stacking energy: -198.135 Base-Backbone interact. energy: -0.783 local terms energy: -185.236373 where: bonds (distance) C4'-P energy: -34.110 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -39.386 flat angles P-C4'-P energy: -28.220 tors. eta vs tors. theta energy: -52.756 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -613.902874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.902874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.985968 (E_RNA) where: Base-Base interactions energy: -434.267 where: short stacking energy: -195.134 Base-Backbone interact. energy: -0.330 local terms energy: -179.388461 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -32.842 flat angles C4'-P-C4' energy: -38.317 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -56.175 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -587.315791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.315791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.353240 (E_RNA) where: Base-Base interactions energy: -410.407 where: short stacking energy: -178.825 Base-Backbone interact. energy: -0.414 local terms energy: -176.532782 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -38.067 flat angles C4'-P-C4' energy: -35.856 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -51.862 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: 7 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -570.518829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.518829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.860867 (E_RNA) where: Base-Base interactions energy: -406.968 where: short stacking energy: -172.806 Base-Backbone interact. energy: -0.125 local terms energy: -163.767556 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -35.729 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -580.460706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.460706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.509628 (E_RNA) where: Base-Base interactions energy: -414.392 where: short stacking energy: -185.177 Base-Backbone interact. energy: -0.944 local terms energy: -165.173903 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -37.128 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -50.852 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: 2 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -552.368623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.368623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.765093 (E_RNA) where: Base-Base interactions energy: -400.069 where: short stacking energy: -155.582 Base-Backbone interact. energy: -0.342 local terms energy: -152.354780 where: bonds (distance) C4'-P energy: -31.553 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -48.719 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: 8, replica: 9 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -475.211122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.211122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.357496 (E_RNA) where: Base-Base interactions energy: -322.071 where: short stacking energy: -143.081 Base-Backbone interact. energy: -1.013 local terms energy: -152.273712 where: bonds (distance) C4'-P energy: -33.818 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -36.694 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -36.864 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: 5 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -356.414027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.414027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.654183 (E_RNA) where: Base-Base interactions energy: -223.183 where: short stacking energy: -111.717 Base-Backbone interact. energy: -0.814 local terms energy: -132.657140 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -32.029 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -314.947308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.947308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.378780 (E_RNA) where: Base-Base interactions energy: -193.874 where: short stacking energy: -90.681 Base-Backbone interact. energy: -0.454 local terms energy: -121.050847 where: bonds (distance) C4'-P energy: -30.099 bonds (distance) P-C4' energy: -37.539 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -6.992 tors. eta vs tors. theta energy: -16.581 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -631.436346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.436346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.580227 (E_RNA) where: Base-Base interactions energy: -441.750 where: short stacking energy: -186.337 Base-Backbone interact. energy: -0.108 local terms energy: -189.722433 where: bonds (distance) C4'-P energy: -33.307 bonds (distance) P-C4' energy: -39.023 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -31.568 tors. eta vs tors. theta energy: -51.572 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -614.947162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.947162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.153937 (E_RNA) where: Base-Base interactions energy: -434.643 where: short stacking energy: -187.982 Base-Backbone interact. energy: -0.724 local terms energy: -179.787428 where: bonds (distance) C4'-P energy: -32.439 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -38.404 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -52.664 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -618.289765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.289765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.352637 (E_RNA) where: Base-Base interactions energy: -432.763 where: short stacking energy: -192.560 Base-Backbone interact. energy: -0.037 local terms energy: -185.553029 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -35.731 flat angles C4'-P-C4' energy: -39.849 flat angles P-C4'-P energy: -29.862 tors. eta vs tors. theta energy: -55.727 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -595.306708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.306708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.306708 (E_RNA) where: Base-Base interactions energy: -408.337 where: short stacking energy: -183.886 Base-Backbone interact. energy: -1.151 local terms energy: -185.818951 where: bonds (distance) C4'-P energy: -34.559 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -37.620 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -55.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -580.058335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.058335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.276559 (E_RNA) where: Base-Base interactions energy: -402.903 where: short stacking energy: -184.937 Base-Backbone interact. energy: -0.553 local terms energy: -176.820204 where: bonds (distance) C4'-P energy: -32.721 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -38.482 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -49.602 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: 2 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -575.471787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.471787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.642438 (E_RNA) where: Base-Base interactions energy: -411.738 where: short stacking energy: -176.253 Base-Backbone interact. energy: -0.493 local terms energy: -163.411544 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -36.421 flat angles P-C4'-P energy: -30.771 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -557.032541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.032541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.737058 (E_RNA) where: Base-Base interactions energy: -389.852 where: short stacking energy: -180.633 Base-Backbone interact. energy: 0.034 local terms energy: -167.919805 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -51.446 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -461.590759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.590759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.840106 (E_RNA) where: Base-Base interactions energy: -323.830 where: short stacking energy: -132.841 Base-Backbone interact. energy: -0.518 local terms energy: -137.492918 where: bonds (distance) C4'-P energy: -32.412 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -36.947 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -366.038559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.038559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.479275 (E_RNA) where: Base-Base interactions energy: -244.304 where: short stacking energy: -133.258 Base-Backbone interact. energy: 1.915 local terms energy: -124.090911 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -24.916 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: 3 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -319.143039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.143039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.311049 (E_RNA) where: Base-Base interactions energy: -196.514 where: short stacking energy: -95.216 Base-Backbone interact. energy: -0.444 local terms energy: -122.352897 where: bonds (distance) C4'-P energy: -32.131 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -22.798 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: 484 Temperature: 0.900000 Total energy: -623.028477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.028477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.095477 (E_RNA) where: Base-Base interactions energy: -430.998 where: short stacking energy: -188.802 Base-Backbone interact. energy: -1.349 local terms energy: -190.748166 where: bonds (distance) C4'-P energy: -38.069 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -42.184 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -54.155 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: 484 Temperature: 0.950000 Total energy: -624.825438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.825438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.833967 (E_RNA) where: Base-Base interactions energy: -430.762 where: short stacking energy: -195.007 Base-Backbone interact. energy: -0.038 local terms energy: -194.033649 where: bonds (distance) C4'-P energy: -36.032 bonds (distance) P-C4' energy: -37.419 flat angles C4'-P-C4' energy: -39.396 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -57.296 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: 7 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -599.498511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.498511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.566209 (E_RNA) where: Base-Base interactions energy: -421.856 where: short stacking energy: -184.417 Base-Backbone interact. energy: -0.483 local terms energy: -177.226750 where: bonds (distance) C4'-P energy: -33.722 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -37.394 flat angles P-C4'-P energy: -29.550 tors. eta vs tors. theta energy: -51.430 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -612.846263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.846263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.974136 (E_RNA) where: Base-Base interactions energy: -437.377 where: short stacking energy: -192.481 Base-Backbone interact. energy: -0.808 local terms energy: -174.788969 where: bonds (distance) C4'-P energy: -32.310 bonds (distance) P-C4' energy: -31.056 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -52.974 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -586.032250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.032250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.183324 (E_RNA) where: Base-Base interactions energy: -399.129 where: short stacking energy: -170.174 Base-Backbone interact. energy: 2.043 local terms energy: -189.097807 where: bonds (distance) C4'-P energy: -36.384 bonds (distance) P-C4' energy: -35.558 flat angles C4'-P-C4' energy: -35.673 flat angles P-C4'-P energy: -29.585 tors. eta vs tors. theta energy: -51.898 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -559.533909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.533909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.652075 (E_RNA) where: Base-Base interactions energy: -400.944 where: short stacking energy: -177.061 Base-Backbone interact. energy: -0.303 local terms energy: -158.405244 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -36.498 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -550.188268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.188268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.432662 (E_RNA) where: Base-Base interactions energy: -388.704 where: short stacking energy: -174.708 Base-Backbone interact. energy: -0.163 local terms energy: -161.566041 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -468.452089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.452089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.846538 (E_RNA) where: Base-Base interactions energy: -312.224 where: short stacking energy: -151.907 Base-Backbone interact. energy: -1.427 local terms energy: -155.195977 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -33.298 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -44.842 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -349.383964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.383964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.516105 (E_RNA) where: Base-Base interactions energy: -212.962 where: short stacking energy: -103.753 Base-Backbone interact. energy: -0.316 local terms energy: -136.237697 where: bonds (distance) C4'-P energy: -32.957 bonds (distance) P-C4' energy: -32.640 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -24.793 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -332.699366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.699366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.882455 (E_RNA) where: Base-Base interactions energy: -206.433 where: short stacking energy: -92.980 Base-Backbone interact. energy: -0.396 local terms energy: -126.052807 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -20.741 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: 485 Temperature: 0.900000 Total energy: -626.402299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.402299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.402299 (E_RNA) where: Base-Base interactions energy: -441.538 where: short stacking energy: -191.482 Base-Backbone interact. energy: -0.787 local terms energy: -184.077451 where: bonds (distance) C4'-P energy: -33.283 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -39.107 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -52.153 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: 2, replica: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -623.693757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.693757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.693757 (E_RNA) where: Base-Base interactions energy: -433.275 where: short stacking energy: -188.194 Base-Backbone interact. energy: 0.154 local terms energy: -190.572582 where: bonds (distance) C4'-P energy: -34.094 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -40.837 flat angles P-C4'-P energy: -31.526 tors. eta vs tors. theta energy: -52.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -622.771916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.771916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.824077 (E_RNA) where: Base-Base interactions energy: -443.539 where: short stacking energy: -198.108 Base-Backbone interact. energy: 0.443 local terms energy: -179.728511 where: bonds (distance) C4'-P energy: -30.965 bonds (distance) P-C4' energy: -32.973 flat angles C4'-P-C4' energy: -37.191 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -53.482 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: 485 Temperature: 1.050000 Total energy: -610.082117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.082117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.440811 (E_RNA) where: Base-Base interactions energy: -441.951 where: short stacking energy: -193.665 Base-Backbone interact. energy: -0.175 local terms energy: -168.314776 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -600.699527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.699527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.897042 (E_RNA) where: Base-Base interactions energy: -419.459 where: short stacking energy: -188.156 Base-Backbone interact. energy: -0.602 local terms energy: -180.836244 where: bonds (distance) C4'-P energy: -32.982 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -37.862 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -52.325 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -569.798367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.798367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.972221 (E_RNA) where: Base-Base interactions energy: -395.790 where: short stacking energy: -169.751 Base-Backbone interact. energy: -0.844 local terms energy: -173.338399 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -33.959 flat angles C4'-P-C4' energy: -37.853 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -43.116 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: 8 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -560.323738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.323738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.575177 (E_RNA) where: Base-Base interactions energy: -383.362 where: short stacking energy: -166.786 Base-Backbone interact. energy: -0.204 local terms energy: -177.009030 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -33.055 flat angles C4'-P-C4' energy: -38.361 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -51.931 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -470.767763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.767763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.031980 (E_RNA) where: Base-Base interactions energy: -325.106 where: short stacking energy: -147.713 Base-Backbone interact. energy: -1.556 local terms energy: -144.370869 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -36.650 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: 3 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -327.582515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.582515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.664167 (E_RNA) where: Base-Base interactions energy: -184.377 where: short stacking energy: -98.096 Base-Backbone interact. energy: -1.203 local terms energy: -142.084456 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -33.495 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -20.366 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: 5 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -345.919377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.919377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.019476 (E_RNA) where: Base-Base interactions energy: -230.291 where: short stacking energy: -100.772 Base-Backbone interact. energy: -0.522 local terms energy: -115.205883 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -33.857 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -19.929 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: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -622.126034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.126034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.157994 (E_RNA) where: Base-Base interactions energy: -438.399 where: short stacking energy: -192.876 Base-Backbone interact. energy: -0.231 local terms energy: -183.528784 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -36.591 flat angles C4'-P-C4' energy: -40.565 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -52.245 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -623.437708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.437708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.497929 (E_RNA) where: Base-Base interactions energy: -440.346 where: short stacking energy: -189.836 Base-Backbone interact. energy: -0.439 local terms energy: -182.713077 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -32.455 flat angles C4'-P-C4' energy: -38.479 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -54.792 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -615.186370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.186370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.245539 (E_RNA) where: Base-Base interactions energy: -437.249 where: short stacking energy: -200.705 Base-Backbone interact. energy: -0.013 local terms energy: -177.983444 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -39.747 flat angles P-C4'-P energy: -30.541 tors. eta vs tors. theta energy: -52.823 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: 486 Temperature: 1.050000 Total energy: -613.828208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.828208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.079164 (E_RNA) where: Base-Base interactions energy: -435.781 where: short stacking energy: -194.113 Base-Backbone interact. energy: -0.409 local terms energy: -177.888860 where: bonds (distance) C4'-P energy: -32.855 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -38.455 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -52.265 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: 486 Temperature: 1.100000 Total energy: -587.104001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.104001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.148998 (E_RNA) where: Base-Base interactions energy: -405.373 where: short stacking energy: -170.150 Base-Backbone interact. energy: -1.403 local terms energy: -180.372272 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -33.596 flat angles C4'-P-C4' energy: -41.301 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -48.960 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: 10 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -583.867423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.867423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.987738 (E_RNA) where: Base-Base interactions energy: -410.293 where: short stacking energy: -185.397 Base-Backbone interact. energy: -0.009 local terms energy: -173.685849 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -37.997 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -57.011 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: 8 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -556.088775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.088775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.088775 (E_RNA) where: Base-Base interactions energy: -379.707 where: short stacking energy: -160.155 Base-Backbone interact. energy: -0.494 local terms energy: -175.887279 where: bonds (distance) C4'-P energy: -35.032 bonds (distance) P-C4' energy: -33.770 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -52.262 Dist. restrs. and SS energy: -0.000 (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: 486 Temperature: 1.250000 Total energy: -461.901222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.901222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.477150 (E_RNA) where: Base-Base interactions energy: -317.475 where: short stacking energy: -141.620 Base-Backbone interact. energy: -1.112 local terms energy: -143.890036 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -39.485 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -310.353022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.353022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.652158 (E_RNA) where: Base-Base interactions energy: -190.939 where: short stacking energy: -105.732 Base-Backbone interact. energy: 0.790 local terms energy: -120.503025 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -20.200 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: 5 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -314.161561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.161561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.642858 (E_RNA) where: Base-Base interactions energy: -214.464 where: short stacking energy: -113.189 Base-Backbone interact. energy: -1.217 local terms energy: -98.961563 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -6.855 tors. eta vs tors. theta energy: -24.495 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -619.370652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.370652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.426313 (E_RNA) where: Base-Base interactions energy: -436.926 where: short stacking energy: -185.970 Base-Backbone interact. energy: 2.572 local terms energy: -185.072839 where: bonds (distance) C4'-P energy: -32.995 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -39.865 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -51.905 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: 487 Temperature: 0.950000 Total energy: -616.656627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.656627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.861357 (E_RNA) where: Base-Base interactions energy: -433.201 where: short stacking energy: -198.429 Base-Backbone interact. energy: -1.443 local terms energy: -182.217978 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -35.465 flat angles C4'-P-C4' energy: -39.604 flat angles P-C4'-P energy: -28.719 tors. eta vs tors. theta energy: -55.089 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -616.359394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.359394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.391385 (E_RNA) where: Base-Base interactions energy: -428.094 where: short stacking energy: -198.957 Base-Backbone interact. energy: -0.008 local terms energy: -188.289239 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -37.686 flat angles C4'-P-C4' energy: -36.742 flat angles P-C4'-P energy: -30.524 tors. eta vs tors. theta energy: -53.579 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -618.670948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.670948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.013440 (E_RNA) where: Base-Base interactions energy: -430.399 where: short stacking energy: -193.233 Base-Backbone interact. energy: -0.241 local terms energy: -188.373611 where: bonds (distance) C4'-P energy: -35.552 bonds (distance) P-C4' energy: -33.715 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -55.131 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -592.229441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.229441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.320835 (E_RNA) where: Base-Base interactions energy: -425.452 where: short stacking energy: -189.599 Base-Backbone interact. energy: -0.984 local terms energy: -165.884839 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -36.289 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -55.799 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -563.641478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.641478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.787856 (E_RNA) where: Base-Base interactions energy: -402.965 where: short stacking energy: -181.441 Base-Backbone interact. energy: -0.071 local terms energy: -160.751787 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -51.729 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: 8 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -550.143802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.143802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.348794 (E_RNA) where: Base-Base interactions energy: -391.334 where: short stacking energy: -175.297 Base-Backbone interact. energy: -1.244 local terms energy: -157.770839 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -445.039830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.039830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.070082 (E_RNA) where: Base-Base interactions energy: -308.635 where: short stacking energy: -149.908 Base-Backbone interact. energy: -0.593 local terms energy: -135.841833 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -33.429 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -321.502173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.502173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.962301 (E_RNA) where: Base-Base interactions energy: -203.209 where: short stacking energy: -120.027 Base-Backbone interact. energy: -0.559 local terms energy: -118.193712 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -21.157 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -334.034583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.034583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.180104 (E_RNA) where: Base-Base interactions energy: -207.702 where: short stacking energy: -97.780 Base-Backbone interact. energy: -0.306 local terms energy: -126.172690 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -20.135 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: 1 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -630.093618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.093618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.259873 (E_RNA) where: Base-Base interactions energy: -446.273 where: short stacking energy: -194.010 Base-Backbone interact. energy: -0.093 local terms energy: -183.894136 where: bonds (distance) C4'-P energy: -32.291 bonds (distance) P-C4' energy: -34.816 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -55.885 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: 488 Temperature: 0.950000 Total energy: -625.191097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.191097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.287713 (E_RNA) where: Base-Base interactions energy: -436.811 where: short stacking energy: -193.827 Base-Backbone interact. energy: -1.159 local terms energy: -187.317557 where: bonds (distance) C4'-P energy: -32.664 bonds (distance) P-C4' energy: -37.253 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -55.141 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: 2 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -601.877851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.877851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.959488 (E_RNA) where: Base-Base interactions energy: -420.041 where: short stacking energy: -187.439 Base-Backbone interact. energy: -2.320 local terms energy: -179.598281 where: bonds (distance) C4'-P energy: -33.364 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -39.824 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -51.640 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -608.653024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.653024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.851857 (E_RNA) where: Base-Base interactions energy: -434.139 where: short stacking energy: -197.438 Base-Backbone interact. energy: -0.908 local terms energy: -173.805202 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -36.568 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -52.456 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -599.705478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.705478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.810016 (E_RNA) where: Base-Base interactions energy: -418.876 where: short stacking energy: -178.586 Base-Backbone interact. energy: -0.719 local terms energy: -180.215592 where: bonds (distance) C4'-P energy: -33.929 bonds (distance) P-C4' energy: -37.306 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -51.922 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -562.486310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.486310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.591784 (E_RNA) where: Base-Base interactions energy: -391.157 where: short stacking energy: -175.843 Base-Backbone interact. energy: -0.625 local terms energy: -170.809787 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -51.088 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: 488 Temperature: 1.200000 Total energy: -541.517612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.517612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.785169 (E_RNA) where: Base-Base interactions energy: -383.997 where: short stacking energy: -172.897 Base-Backbone interact. energy: -0.012 local terms energy: -157.776064 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -463.020071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.020071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.086579 (E_RNA) where: Base-Base interactions energy: -322.919 where: short stacking energy: -140.007 Base-Backbone interact. energy: -0.683 local terms energy: -139.483918 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -36.704 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -313.144553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.144553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.470819 (E_RNA) where: Base-Base interactions energy: -180.296 where: short stacking energy: -99.925 Base-Backbone interact. energy: -0.508 local terms energy: -132.666245 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -35.739 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -19.096 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -309.173720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.173720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.237055 (E_RNA) where: Base-Base interactions energy: -189.567 where: short stacking energy: -94.715 Base-Backbone interact. energy: -1.203 local terms energy: -118.467605 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -23.732 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -624.252470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.252470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.292988 (E_RNA) where: Base-Base interactions energy: -430.552 where: short stacking energy: -187.568 Base-Backbone interact. energy: -0.156 local terms energy: -193.584826 where: bonds (distance) C4'-P energy: -36.691 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -40.502 flat angles P-C4'-P energy: -29.019 tors. eta vs tors. theta energy: -55.414 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -624.780402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.780402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.011314 (E_RNA) where: Base-Base interactions energy: -438.438 where: short stacking energy: -194.212 Base-Backbone interact. energy: -1.866 local terms energy: -184.706905 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -38.817 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -54.315 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: 7 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -611.324609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.324609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.379981 (E_RNA) where: Base-Base interactions energy: -425.857 where: short stacking energy: -191.646 Base-Backbone interact. energy: -1.144 local terms energy: -184.378795 where: bonds (distance) C4'-P energy: -34.849 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -54.058 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -601.443120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.443120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.553808 (E_RNA) where: Base-Base interactions energy: -428.223 where: short stacking energy: -192.354 Base-Backbone interact. energy: -0.204 local terms energy: -173.126610 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -35.500 flat angles C4'-P-C4' energy: -38.230 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -53.003 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: 4 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -591.504754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.504754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.573999 (E_RNA) where: Base-Base interactions energy: -419.591 where: short stacking energy: -191.276 Base-Backbone interact. energy: -0.093 local terms energy: -171.890690 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -51.744 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: 10 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -581.966652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.966652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.971527 (E_RNA) where: Base-Base interactions energy: -408.350 where: short stacking energy: -179.926 Base-Backbone interact. energy: -1.289 local terms energy: -172.332147 where: bonds (distance) C4'-P energy: -33.016 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -35.969 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -50.068 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: 8 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -533.313841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.313841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.379253 (E_RNA) where: Base-Base interactions energy: -375.953 where: short stacking energy: -163.043 Base-Backbone interact. energy: 1.196 local terms energy: -158.621645 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -47.388 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -516.759845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.759845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.493770 (E_RNA) where: Base-Base interactions energy: -373.356 where: short stacking energy: -171.926 Base-Backbone interact. energy: -0.541 local terms energy: -143.596955 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -44.840 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: 9, replica: 5 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -317.357748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.357748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.656139 (E_RNA) where: Base-Base interactions energy: -194.609 where: short stacking energy: -93.459 Base-Backbone interact. energy: -0.715 local terms energy: -122.332628 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -19.665 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: 10, replica: 3 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -313.342210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.342210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.911437 (E_RNA) where: Base-Base interactions energy: -194.964 where: short stacking energy: -99.411 Base-Backbone interact. energy: -1.171 local terms energy: -117.776661 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -17.309 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: 2 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -629.120241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.120241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.241941 (E_RNA) where: Base-Base interactions energy: -439.329 where: short stacking energy: -197.044 Base-Backbone interact. energy: -0.646 local terms energy: -189.267046 where: bonds (distance) C4'-P energy: -32.582 bonds (distance) P-C4' energy: -37.461 flat angles C4'-P-C4' energy: -37.351 flat angles P-C4'-P energy: -29.062 tors. eta vs tors. theta energy: -52.810 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: 1 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -625.942065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.942065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.242510 (E_RNA) where: Base-Base interactions energy: -439.497 where: short stacking energy: -194.303 Base-Backbone interact. energy: -0.547 local terms energy: -186.198373 where: bonds (distance) C4'-P energy: -34.396 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -36.187 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -57.209 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -598.826019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.826019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.916313 (E_RNA) where: Base-Base interactions energy: -418.998 where: short stacking energy: -191.684 Base-Backbone interact. energy: -0.575 local terms energy: -179.342569 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -32.934 flat angles C4'-P-C4' energy: -39.702 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -53.253 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: 7 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -601.437227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.437227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.485266 (E_RNA) where: Base-Base interactions energy: -425.762 where: short stacking energy: -184.011 Base-Backbone interact. energy: -1.367 local terms energy: -174.356511 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -40.747 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -54.469 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -597.743904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.743904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.770262 (E_RNA) where: Base-Base interactions energy: -421.254 where: short stacking energy: -186.127 Base-Backbone interact. energy: -0.716 local terms energy: -175.799824 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -39.171 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -56.572 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: 4 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -582.012520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.012520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.121828 (E_RNA) where: Base-Base interactions energy: -404.778 where: short stacking energy: -188.192 Base-Backbone interact. energy: -0.946 local terms energy: -176.398307 where: bonds (distance) C4'-P energy: -35.436 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -51.821 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: 8 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -514.642937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.642937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.988781 (E_RNA) where: Base-Base interactions energy: -355.571 where: short stacking energy: -142.360 Base-Backbone interact. energy: -0.079 local terms energy: -159.339085 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -45.314 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -497.248734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.248734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.319419 (E_RNA) where: Base-Base interactions energy: -352.699 where: short stacking energy: -151.993 Base-Backbone interact. energy: -0.493 local terms energy: -144.127337 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -36.413 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -41.338 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -348.167551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.167551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.920767 (E_RNA) where: Base-Base interactions energy: -236.474 where: short stacking energy: -126.494 Base-Backbone interact. energy: -0.315 local terms energy: -112.131825 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -13.558 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -34.076 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: 10, replica: 5 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -294.369035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.369035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.378967 (E_RNA) where: Base-Base interactions energy: -175.131 where: short stacking energy: -85.185 Base-Backbone interact. energy: 0.380 local terms energy: -119.628338 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -35.900 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -21.905 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -628.867598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.867598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.891866 (E_RNA) where: Base-Base interactions energy: -451.279 where: short stacking energy: -197.924 Base-Backbone interact. energy: -1.185 local terms energy: -176.427999 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -37.164 flat angles P-C4'-P energy: -29.070 tors. eta vs tors. theta energy: -56.241 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -616.757068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.757068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.778581 (E_RNA) where: Base-Base interactions energy: -434.212 where: short stacking energy: -192.111 Base-Backbone interact. energy: -0.489 local terms energy: -182.077298 where: bonds (distance) C4'-P energy: -33.412 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -36.915 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -55.987 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -609.803191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.803191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.876976 (E_RNA) where: Base-Base interactions energy: -419.150 where: short stacking energy: -186.168 Base-Backbone interact. energy: -0.409 local terms energy: -190.318163 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -35.041 flat angles C4'-P-C4' energy: -37.684 flat angles P-C4'-P energy: -30.690 tors. eta vs tors. theta energy: -57.043 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: 10 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -610.214646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.214646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.613608 (E_RNA) where: Base-Base interactions energy: -431.902 where: short stacking energy: -198.478 Base-Backbone interact. energy: -0.702 local terms energy: -178.009534 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -34.633 flat angles C4'-P-C4' energy: -36.222 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -53.991 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: 5, replica: 7 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -593.679714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.679714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.799947 (E_RNA) where: Base-Base interactions energy: -419.153 where: short stacking energy: -183.662 Base-Backbone interact. energy: -0.431 local terms energy: -174.215467 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -34.535 flat angles C4'-P-C4' energy: -35.596 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -581.215629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.215629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.785125 (E_RNA) where: Base-Base interactions energy: -410.667 where: short stacking energy: -187.857 Base-Backbone interact. energy: -0.247 local terms energy: -170.870167 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -37.814 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -51.521 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -507.652286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.652286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.003531 (E_RNA) where: Base-Base interactions energy: -355.499 where: short stacking energy: -154.729 Base-Backbone interact. energy: 0.008 local terms energy: -152.512607 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -39.646 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -519.287947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.287947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.518978 (E_RNA) where: Base-Base interactions energy: -365.176 where: short stacking energy: -160.837 Base-Backbone interact. energy: -0.409 local terms energy: -153.934163 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -45.660 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: 3 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -321.899945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.899945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.922868 (E_RNA) where: Base-Base interactions energy: -206.999 where: short stacking energy: -96.940 Base-Backbone interact. energy: -0.258 local terms energy: -114.666230 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -18.744 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -312.902817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.902817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.144262 (E_RNA) where: Base-Base interactions energy: -185.052 where: short stacking energy: -89.683 Base-Backbone interact. energy: 0.274 local terms energy: -128.366383 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -16.327 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: 2 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -634.124041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.124041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.195814 (E_RNA) where: Base-Base interactions energy: -444.444 where: short stacking energy: -197.171 Base-Backbone interact. energy: -0.174 local terms energy: -189.578096 where: bonds (distance) C4'-P energy: -38.292 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -38.134 flat angles P-C4'-P energy: -29.781 tors. eta vs tors. theta energy: -56.070 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -618.855601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.855601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.883371 (E_RNA) where: Base-Base interactions energy: -429.949 where: short stacking energy: -195.488 Base-Backbone interact. energy: -0.198 local terms energy: -188.736307 where: bonds (distance) C4'-P energy: -31.827 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -42.999 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: -54.893 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -621.095281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.095281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.152276 (E_RNA) where: Base-Base interactions energy: -440.797 where: short stacking energy: -192.834 Base-Backbone interact. energy: -0.003 local terms energy: -180.352333 where: bonds (distance) C4'-P energy: -32.496 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -35.428 flat angles P-C4'-P energy: -34.833 tors. eta vs tors. theta energy: -53.108 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: 492 Temperature: 1.050000 Total energy: -596.122772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.122772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.429934 (E_RNA) where: Base-Base interactions energy: -415.990 where: short stacking energy: -194.828 Base-Backbone interact. energy: -0.257 local terms energy: -180.182397 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -38.523 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -54.175 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: 4 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -586.731871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.731871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.754302 (E_RNA) where: Base-Base interactions energy: -410.893 where: short stacking energy: -185.510 Base-Backbone interact. energy: -0.084 local terms energy: -175.776854 where: bonds (distance) C4'-P energy: -32.261 bonds (distance) P-C4' energy: -34.681 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -54.311 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: 7 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -577.032063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.032063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.085628 (E_RNA) where: Base-Base interactions energy: -407.617 where: short stacking energy: -176.659 Base-Backbone interact. energy: -1.572 local terms energy: -167.896311 where: bonds (distance) C4'-P energy: -30.895 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -35.584 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -51.625 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: 8 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -521.194645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.194645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.848359 (E_RNA) where: Base-Base interactions energy: -365.249 where: short stacking energy: -155.921 Base-Backbone interact. energy: 0.234 local terms energy: -156.832861 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -46.509 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -530.669210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.669210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.225229 (E_RNA) where: Base-Base interactions energy: -364.028 where: short stacking energy: -153.503 Base-Backbone interact. energy: -0.060 local terms energy: -167.137608 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -35.898 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -45.014 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: 5 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -324.579228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.579228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.781509 (E_RNA) where: Base-Base interactions energy: -195.866 where: short stacking energy: -108.114 Base-Backbone interact. energy: -0.447 local terms energy: -128.469105 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -24.774 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: 3 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -320.694338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.694338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.104986 (E_RNA) where: Base-Base interactions energy: -204.546 where: short stacking energy: -112.032 Base-Backbone interact. energy: 2.111 local terms energy: -118.670824 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -16.839 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -25.452 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: 493 Temperature: 0.900000 Total energy: -635.365877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.365877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.400488 (E_RNA) where: Base-Base interactions energy: -450.352 where: short stacking energy: -201.580 Base-Backbone interact. energy: -0.583 local terms energy: -184.465600 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -35.240 flat angles C4'-P-C4' energy: -39.046 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -54.903 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -610.347344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.347344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.494858 (E_RNA) where: Base-Base interactions energy: -425.749 where: short stacking energy: -194.328 Base-Backbone interact. energy: -1.105 local terms energy: -183.640739 where: bonds (distance) C4'-P energy: -31.182 bonds (distance) P-C4' energy: -32.541 flat angles C4'-P-C4' energy: -37.757 flat angles P-C4'-P energy: -29.847 tors. eta vs tors. theta energy: -52.315 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -612.784507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.784507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.837944 (E_RNA) where: Base-Base interactions energy: -430.276 where: short stacking energy: -197.224 Base-Backbone interact. energy: -0.713 local terms energy: -181.848726 where: bonds (distance) C4'-P energy: -35.921 bonds (distance) P-C4' energy: -36.106 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -54.872 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: 493 Temperature: 1.050000 Total energy: -599.107518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.107518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.179678 (E_RNA) where: Base-Base interactions energy: -416.528 where: short stacking energy: -190.765 Base-Backbone interact. energy: -0.189 local terms energy: -182.462481 where: bonds (distance) C4'-P energy: -36.126 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -36.435 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -55.311 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: 493 Temperature: 1.100000 Total energy: -594.594068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.594068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.644305 (E_RNA) where: Base-Base interactions energy: -431.626 where: short stacking energy: -189.386 Base-Backbone interact. energy: -1.576 local terms energy: -161.442653 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -38.237 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -550.912704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.912704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.996985 (E_RNA) where: Base-Base interactions energy: -382.022 where: short stacking energy: -172.908 Base-Backbone interact. energy: 1.624 local terms energy: -170.599060 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -38.423 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -49.277 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: 493 Temperature: 1.200000 Total energy: -563.301360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.301360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.647017 (E_RNA) where: Base-Base interactions energy: -396.566 where: short stacking energy: -172.174 Base-Backbone interact. energy: -0.128 local terms energy: -166.952710 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -557.487303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.487303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.748960 (E_RNA) where: Base-Base interactions energy: -397.733 where: short stacking energy: -171.746 Base-Backbone interact. energy: -0.178 local terms energy: -159.838094 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -37.063 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -312.834610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.834610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.906318 (E_RNA) where: Base-Base interactions energy: -191.394 where: short stacking energy: -101.783 Base-Backbone interact. energy: -0.257 local terms energy: -121.255765 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -17.239 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: 3 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -304.851968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.851968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.934560 (E_RNA) where: Base-Base interactions energy: -182.145 where: short stacking energy: -104.154 Base-Backbone interact. energy: -0.298 local terms energy: -122.491371 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -24.329 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: 494 Temperature: 0.900000 Total energy: -625.102941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.102941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.117765 (E_RNA) where: Base-Base interactions energy: -447.559 where: short stacking energy: -191.892 Base-Backbone interact. energy: -0.024 local terms energy: -177.535298 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -34.111 flat angles C4'-P-C4' energy: -41.813 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -619.430564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.430564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.609566 (E_RNA) where: Base-Base interactions energy: -431.865 where: short stacking energy: -198.741 Base-Backbone interact. energy: 0.148 local terms energy: -187.892713 where: bonds (distance) C4'-P energy: -31.341 bonds (distance) P-C4' energy: -33.090 flat angles C4'-P-C4' energy: -41.948 flat angles P-C4'-P energy: -30.359 tors. eta vs tors. theta energy: -51.154 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: 4 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -616.010285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.010285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.043651 (E_RNA) where: Base-Base interactions energy: -432.814 where: short stacking energy: -187.091 Base-Backbone interact. energy: -1.141 local terms energy: -182.088883 where: bonds (distance) C4'-P energy: -33.735 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -39.433 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -605.552476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.552476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.579264 (E_RNA) where: Base-Base interactions energy: -423.885 where: short stacking energy: -204.305 Base-Backbone interact. energy: -0.588 local terms energy: -181.106597 where: bonds (distance) C4'-P energy: -35.208 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -36.903 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -53.947 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -576.228623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.228623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.313067 (E_RNA) where: Base-Base interactions energy: -415.967 where: short stacking energy: -182.687 Base-Backbone interact. energy: -0.090 local terms energy: -160.256062 where: bonds (distance) C4'-P energy: -36.259 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -553.415313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.415313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.765259 (E_RNA) where: Base-Base interactions energy: -380.890 where: short stacking energy: -171.571 Base-Backbone interact. energy: -0.114 local terms energy: -172.760597 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -52.713 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -558.428444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.428444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.491014 (E_RNA) where: Base-Base interactions energy: -381.835 where: short stacking energy: -168.780 Base-Backbone interact. energy: -0.674 local terms energy: -175.981922 where: bonds (distance) C4'-P energy: -31.220 bonds (distance) P-C4' energy: -34.845 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -29.036 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -564.905254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.905254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.063757 (E_RNA) where: Base-Base interactions energy: -391.523 where: short stacking energy: -174.121 Base-Backbone interact. energy: -0.418 local terms energy: -173.122760 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -40.365 flat angles P-C4'-P energy: -29.778 tors. eta vs tors. theta energy: -48.544 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: 3 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -314.999302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.999302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.074018 (E_RNA) where: Base-Base interactions energy: -197.647 where: short stacking energy: -96.974 Base-Backbone interact. energy: -1.356 local terms energy: -117.071170 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -23.257 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -329.589063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.589063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.631241 (E_RNA) where: Base-Base interactions energy: -200.528 where: short stacking energy: -98.732 Base-Backbone interact. energy: -1.084 local terms energy: -128.019622 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -25.415 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: 2 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -637.890568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.890568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.890646 (E_RNA) where: Base-Base interactions energy: -448.578 where: short stacking energy: -199.548 Base-Backbone interact. energy: -1.120 local terms energy: -188.193516 where: bonds (distance) C4'-P energy: -31.871 bonds (distance) P-C4' energy: -34.142 flat angles C4'-P-C4' energy: -38.065 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -55.544 Dist. restrs. and SS energy: 0.000 (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: 495 Temperature: 0.950000 Total energy: -625.837499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.837499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.890962 (E_RNA) where: Base-Base interactions energy: -435.957 where: short stacking energy: -196.443 Base-Backbone interact. energy: -0.909 local terms energy: -189.025250 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -39.412 flat angles P-C4'-P energy: -31.257 tors. eta vs tors. theta energy: -55.880 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: 10 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -606.358163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.358163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.521893 (E_RNA) where: Base-Base interactions energy: -430.715 where: short stacking energy: -186.743 Base-Backbone interact. energy: 0.688 local terms energy: -176.494695 where: bonds (distance) C4'-P energy: -30.848 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -39.913 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -49.781 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: 6 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -586.345501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.345501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.391234 (E_RNA) where: Base-Base interactions energy: -419.954 where: short stacking energy: -176.971 Base-Backbone interact. energy: 0.548 local terms energy: -166.985157 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -50.850 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: 1 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -605.620748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.620748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.657467 (E_RNA) where: Base-Base interactions energy: -426.797 where: short stacking energy: -192.606 Base-Backbone interact. energy: -0.646 local terms energy: -178.214521 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -34.884 flat angles C4'-P-C4' energy: -36.967 flat angles P-C4'-P energy: -31.128 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -545.904725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.904725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.904725 (E_RNA) where: Base-Base interactions energy: -376.933 where: short stacking energy: -171.894 Base-Backbone interact. energy: -0.545 local terms energy: -168.426912 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -553.246052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.246052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.376165 (E_RNA) where: Base-Base interactions energy: -391.276 where: short stacking energy: -177.429 Base-Backbone interact. energy: -0.083 local terms energy: -162.017054 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -36.034 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -52.392 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: 7 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -538.013906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.013906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.156535 (E_RNA) where: Base-Base interactions energy: -387.704 where: short stacking energy: -166.246 Base-Backbone interact. energy: -1.226 local terms energy: -149.225749 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -44.073 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: 3 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -339.314356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.314356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.510903 (E_RNA) where: Base-Base interactions energy: -208.413 where: short stacking energy: -106.563 Base-Backbone interact. energy: 0.495 local terms energy: -131.592772 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -36.077 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -22.919 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: 495 Temperature: 1.350000 Total energy: -298.477654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.477654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.630373 (E_RNA) where: Base-Base interactions energy: -178.326 where: short stacking energy: -75.365 Base-Backbone interact. energy: 3.685 local terms energy: -123.989253 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -32.834 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -18.571 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: 4 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -635.751734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.751734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.796088 (E_RNA) where: Base-Base interactions energy: -447.259 where: short stacking energy: -195.211 Base-Backbone interact. energy: -0.736 local terms energy: -187.800227 where: bonds (distance) C4'-P energy: -35.187 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -39.072 flat angles P-C4'-P energy: -29.179 tors. eta vs tors. theta energy: -54.583 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -616.546192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.546192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.640026 (E_RNA) where: Base-Base interactions energy: -431.082 where: short stacking energy: -188.909 Base-Backbone interact. energy: -0.337 local terms energy: -185.220983 where: bonds (distance) C4'-P energy: -34.661 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -39.301 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -51.705 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: 10 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -603.103507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.103507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.133420 (E_RNA) where: Base-Base interactions energy: -424.567 where: short stacking energy: -190.695 Base-Backbone interact. energy: -0.972 local terms energy: -177.594443 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -32.988 flat angles C4'-P-C4' energy: -36.701 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -52.851 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -604.887918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.887918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.021828 (E_RNA) where: Base-Base interactions energy: -421.951 where: short stacking energy: -189.568 Base-Backbone interact. energy: -1.221 local terms energy: -181.849747 where: bonds (distance) C4'-P energy: -34.736 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -38.552 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -54.103 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -602.261069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.261069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.565143 (E_RNA) where: Base-Base interactions energy: -430.793 where: short stacking energy: -196.844 Base-Backbone interact. energy: -0.163 local terms energy: -171.608299 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -33.360 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -54.193 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -546.050175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.050175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.192593 (E_RNA) where: Base-Base interactions energy: -379.977 where: short stacking energy: -173.119 Base-Backbone interact. energy: -0.003 local terms energy: -166.212985 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -553.842575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.842575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.931423 (E_RNA) where: Base-Base interactions energy: -390.532 where: short stacking energy: -164.886 Base-Backbone interact. energy: -0.775 local terms energy: -162.624529 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -35.295 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -47.337 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: 496 Temperature: 1.250000 Total energy: -534.732736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.732736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.769135 (E_RNA) where: Base-Base interactions energy: -381.447 where: short stacking energy: -162.996 Base-Backbone interact. energy: 0.325 local terms energy: -153.647607 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -36.149 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -51.529 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: 496 Temperature: 1.300000 Total energy: -323.545525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.545525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.742653 (E_RNA) where: Base-Base interactions energy: -207.749 where: short stacking energy: -102.466 Base-Backbone interact. energy: -0.422 local terms energy: -115.571006 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -22.441 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: 3 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -319.729911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.729911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.977201 (E_RNA) where: Base-Base interactions energy: -190.081 where: short stacking energy: -94.772 Base-Backbone interact. energy: -1.048 local terms energy: -128.848121 where: bonds (distance) C4'-P energy: -34.308 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -16.344 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: 4 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -624.872500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.872500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.872500 (E_RNA) where: Base-Base interactions energy: -439.687 where: short stacking energy: -197.902 Base-Backbone interact. energy: -0.775 local terms energy: -184.409903 where: bonds (distance) C4'-P energy: -30.791 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -37.207 flat angles P-C4'-P energy: -30.672 tors. eta vs tors. theta energy: -52.643 Dist. restrs. and SS energy: -0.000 (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: 497 Temperature: 0.950000 Total energy: -607.092597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.092597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.206597 (E_RNA) where: Base-Base interactions energy: -425.168 where: short stacking energy: -192.697 Base-Backbone interact. energy: -0.219 local terms energy: -181.819580 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -31.289 tors. eta vs tors. theta energy: -56.314 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -609.923779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.923779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.080365 (E_RNA) where: Base-Base interactions energy: -433.516 where: short stacking energy: -189.177 Base-Backbone interact. energy: -0.081 local terms energy: -176.483127 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -36.843 flat angles P-C4'-P energy: -29.420 tors. eta vs tors. theta energy: -48.889 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: 497 Temperature: 1.050000 Total energy: -594.933013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.933013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.111851 (E_RNA) where: Base-Base interactions energy: -425.684 where: short stacking energy: -180.931 Base-Backbone interact. energy: -0.301 local terms energy: -169.126898 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -33.925 flat angles C4'-P-C4' energy: -36.767 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -583.068594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.068594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.170264 (E_RNA) where: Base-Base interactions energy: -408.124 where: short stacking energy: -181.534 Base-Backbone interact. energy: -0.199 local terms energy: -174.847646 where: bonds (distance) C4'-P energy: -34.959 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -35.812 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -54.123 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -563.155788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.155788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.221708 (E_RNA) where: Base-Base interactions energy: -382.309 where: short stacking energy: -167.614 Base-Backbone interact. energy: -1.405 local terms energy: -179.508039 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -36.676 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -29.157 tors. eta vs tors. theta energy: -47.655 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: 8 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -534.186531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.186531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.293640 (E_RNA) where: Base-Base interactions energy: -369.053 where: short stacking energy: -148.741 Base-Backbone interact. energy: -0.228 local terms energy: -165.013014 where: bonds (distance) C4'-P energy: -31.954 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -38.862 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -40.908 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -521.073296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.073296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.111948 (E_RNA) where: Base-Base interactions energy: -371.319 where: short stacking energy: -162.793 Base-Backbone interact. energy: -0.674 local terms energy: -149.119291 where: bonds (distance) C4'-P energy: -36.369 bonds (distance) P-C4' energy: -16.070 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -48.460 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: 497 Temperature: 1.300000 Total energy: -328.934739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.934739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.394939 (E_RNA) where: Base-Base interactions energy: -199.326 where: short stacking energy: -107.135 Base-Backbone interact. energy: -0.366 local terms energy: -129.702826 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -21.502 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -310.614589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.614589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.722897 (E_RNA) where: Base-Base interactions energy: -198.719 where: short stacking energy: -95.121 Base-Backbone interact. energy: -0.304 local terms energy: -111.700266 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -15.505 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: 4 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -624.551598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.551598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.737175 (E_RNA) where: Base-Base interactions energy: -430.246 where: short stacking energy: -189.091 Base-Backbone interact. energy: -0.302 local terms energy: -194.189043 where: bonds (distance) C4'-P energy: -33.590 bonds (distance) P-C4' energy: -35.250 flat angles C4'-P-C4' energy: -40.761 flat angles P-C4'-P energy: -29.039 tors. eta vs tors. theta energy: -55.550 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: 2 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -609.879871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.879871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.139440 (E_RNA) where: Base-Base interactions energy: -425.681 where: short stacking energy: -188.753 Base-Backbone interact. energy: -0.045 local terms energy: -184.413837 where: bonds (distance) C4'-P energy: -32.718 bonds (distance) P-C4' energy: -35.422 flat angles C4'-P-C4' energy: -38.101 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -52.171 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -613.531388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.531388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.656188 (E_RNA) where: Base-Base interactions energy: -430.382 where: short stacking energy: -192.085 Base-Backbone interact. energy: -1.786 local terms energy: -181.487932 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -37.993 flat angles P-C4'-P energy: -32.027 tors. eta vs tors. theta energy: -52.866 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -593.838409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.838409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.052647 (E_RNA) where: Base-Base interactions energy: -417.206 where: short stacking energy: -190.075 Base-Backbone interact. energy: -0.590 local terms energy: -176.256388 where: bonds (distance) C4'-P energy: -33.599 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -39.421 flat angles P-C4'-P energy: -29.260 tors. eta vs tors. theta energy: -52.518 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -587.363084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.363084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.367021 (E_RNA) where: Base-Base interactions energy: -411.255 where: short stacking energy: -183.716 Base-Backbone interact. energy: -0.095 local terms energy: -176.017196 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -51.771 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: 1 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -573.853062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.853062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.084876 (E_RNA) where: Base-Base interactions energy: -394.836 where: short stacking energy: -179.514 Base-Backbone interact. energy: 0.379 local terms energy: -179.628295 where: bonds (distance) C4'-P energy: -31.956 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -36.126 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -52.649 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -566.831852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.831852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.082763 (E_RNA) where: Base-Base interactions energy: -394.230 where: short stacking energy: -176.985 Base-Backbone interact. energy: -0.166 local terms energy: -172.686606 where: bonds (distance) C4'-P energy: -32.528 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -55.445 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -502.926822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.926822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.984705 (E_RNA) where: Base-Base interactions energy: -356.977 where: short stacking energy: -151.476 Base-Backbone interact. energy: -0.354 local terms energy: -145.653669 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -40.297 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: 3 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -329.561497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.561497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.699303 (E_RNA) where: Base-Base interactions energy: -200.753 where: short stacking energy: -99.051 Base-Backbone interact. energy: -0.858 local terms energy: -128.088392 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -33.568 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -22.588 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -311.660870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.660870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.787970 (E_RNA) where: Base-Base interactions energy: -198.494 where: short stacking energy: -108.781 Base-Backbone interact. energy: -0.288 local terms energy: -113.005803 where: bonds (distance) C4'-P energy: -33.647 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -8.183 tors. eta vs tors. theta energy: -21.859 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: 4 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -629.439582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.439582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.512937 (E_RNA) where: Base-Base interactions energy: -444.162 where: short stacking energy: -196.614 Base-Backbone interact. energy: -0.002 local terms energy: -185.348974 where: bonds (distance) C4'-P energy: -30.799 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -39.925 flat angles P-C4'-P energy: -29.871 tors. eta vs tors. theta energy: -53.407 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: 499 Temperature: 0.950000 Total energy: -611.859818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.859818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.089155 (E_RNA) where: Base-Base interactions energy: -426.897 where: short stacking energy: -174.807 Base-Backbone interact. energy: -2.609 local terms energy: -182.582758 where: bonds (distance) C4'-P energy: -36.202 bonds (distance) P-C4' energy: -33.676 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -604.292513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.292513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.487579 (E_RNA) where: Base-Base interactions energy: -424.579 where: short stacking energy: -187.791 Base-Backbone interact. energy: -1.300 local terms energy: -178.609444 where: bonds (distance) C4'-P energy: -30.940 bonds (distance) P-C4' energy: -37.434 flat angles C4'-P-C4' energy: -35.362 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -612.376204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.376204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.732901 (E_RNA) where: Base-Base interactions energy: -431.259 where: short stacking energy: -187.950 Base-Backbone interact. energy: -0.022 local terms energy: -181.451866 where: bonds (distance) C4'-P energy: -31.641 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -40.318 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: -55.385 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: 6 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -600.046156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.046156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.178108 (E_RNA) where: Base-Base interactions energy: -424.860 where: short stacking energy: -185.554 Base-Backbone interact. energy: 1.188 local terms energy: -176.505319 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -33.251 flat angles C4'-P-C4' energy: -34.995 flat angles P-C4'-P energy: -29.825 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -604.978011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.978011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.121516 (E_RNA) where: Base-Base interactions energy: -433.836 where: short stacking energy: -189.683 Base-Backbone interact. energy: -1.788 local terms energy: -169.497666 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -39.812 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -565.479054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.479054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.561802 (E_RNA) where: Base-Base interactions energy: -402.886 where: short stacking energy: -177.433 Base-Backbone interact. energy: 0.177 local terms energy: -162.852770 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -35.322 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -52.008 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -489.589732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.589732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.740639 (E_RNA) where: Base-Base interactions energy: -338.244 where: short stacking energy: -142.190 Base-Backbone interact. energy: -0.821 local terms energy: -150.675477 where: bonds (distance) C4'-P energy: -31.118 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -40.903 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -328.374941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.374941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.820471 (E_RNA) where: Base-Base interactions energy: -205.102 where: short stacking energy: -103.094 Base-Backbone interact. energy: -0.187 local terms energy: -123.532021 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -20.012 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: 10, replica: 5 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -319.846835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.846835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.035493 (E_RNA) where: Base-Base interactions energy: -202.660 where: short stacking energy: -101.475 Base-Backbone interact. energy: -0.341 local terms energy: -117.033752 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -33.443 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -13.423 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: 4 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -635.226443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.226443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.264296 (E_RNA) where: Base-Base interactions energy: -444.537 where: short stacking energy: -202.886 Base-Backbone interact. energy: -0.011 local terms energy: -190.716497 where: bonds (distance) C4'-P energy: -34.609 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -40.196 flat angles P-C4'-P energy: -30.439 tors. eta vs tors. theta energy: -54.371 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -615.305576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.305576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.432039 (E_RNA) where: Base-Base interactions energy: -435.056 where: short stacking energy: -194.728 Base-Backbone interact. energy: -0.303 local terms energy: -180.073091 where: bonds (distance) C4'-P energy: -30.584 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -30.864 tors. eta vs tors. theta energy: -56.275 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -616.049496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.049496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.049496 (E_RNA) where: Base-Base interactions energy: -434.783 where: short stacking energy: -194.371 Base-Backbone interact. energy: 0.078 local terms energy: -181.344412 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -36.134 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -32.607 tors. eta vs tors. theta energy: -53.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -606.245771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.245771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.341517 (E_RNA) where: Base-Base interactions energy: -433.124 where: short stacking energy: -185.675 Base-Backbone interact. energy: -0.126 local terms energy: -173.090898 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -38.161 flat angles P-C4'-P energy: -28.256 tors. eta vs tors. theta energy: -54.297 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: 6 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -595.940052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.940052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.981078 (E_RNA) where: Base-Base interactions energy: -421.196 where: short stacking energy: -180.848 Base-Backbone interact. energy: -0.766 local terms energy: -174.018843 where: bonds (distance) C4'-P energy: -30.042 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -37.180 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -52.016 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -576.812618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.812618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.989540 (E_RNA) where: Base-Base interactions energy: -412.548 where: short stacking energy: -182.376 Base-Backbone interact. energy: -0.733 local terms energy: -163.709291 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -54.822 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: 1 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -571.233828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.233828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.328600 (E_RNA) where: Base-Base interactions energy: -406.571 where: short stacking energy: -176.887 Base-Backbone interact. energy: -0.132 local terms energy: -164.625232 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -34.629 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -51.851 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: 8 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -523.888751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.888751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.968687 (E_RNA) where: Base-Base interactions energy: -373.585 where: short stacking energy: -168.422 Base-Backbone interact. energy: -0.546 local terms energy: -149.837328 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -52.276 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -305.106849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.106849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.130360 (E_RNA) where: Base-Base interactions energy: -198.103 where: short stacking energy: -97.835 Base-Backbone interact. energy: -1.804 local terms energy: -105.222823 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -17.641 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -12.955 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: 5 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -314.539241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.539241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.738587 (E_RNA) where: Base-Base interactions energy: -193.519 where: short stacking energy: -91.406 Base-Backbone interact. energy: -0.633 local terms energy: -120.586016 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -35.947 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -15.843 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -637.484192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.484192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.546198 (E_RNA) where: Base-Base interactions energy: -442.952 where: short stacking energy: -199.100 Base-Backbone interact. energy: -0.621 local terms energy: -193.973595 where: bonds (distance) C4'-P energy: -32.197 bonds (distance) P-C4' energy: -35.792 flat angles C4'-P-C4' energy: -40.752 flat angles P-C4'-P energy: -29.020 tors. eta vs tors. theta energy: -56.213 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -629.392299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.392299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.553754 (E_RNA) where: Base-Base interactions energy: -443.097 where: short stacking energy: -195.244 Base-Backbone interact. energy: -0.297 local terms energy: -186.159788 where: bonds (distance) C4'-P energy: -35.654 bonds (distance) P-C4' energy: -34.011 flat angles C4'-P-C4' energy: -38.492 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -52.978 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: 501 Temperature: 1.000000 Total energy: -617.108512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.108512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.149653 (E_RNA) where: Base-Base interactions energy: -431.051 where: short stacking energy: -190.512 Base-Backbone interact. energy: -0.006 local terms energy: -186.092666 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -34.650 flat angles C4'-P-C4' energy: -39.613 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -54.052 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: 6 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -594.703127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.703127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.729609 (E_RNA) where: Base-Base interactions energy: -417.649 where: short stacking energy: -186.284 Base-Backbone interact. energy: -0.602 local terms energy: -176.478649 where: bonds (distance) C4'-P energy: -32.939 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -38.669 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -52.681 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -587.702114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.702114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.974743 (E_RNA) where: Base-Base interactions energy: -416.036 where: short stacking energy: -182.959 Base-Backbone interact. energy: -1.021 local terms energy: -170.917192 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -38.950 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -562.218329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.218329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.853602 (E_RNA) where: Base-Base interactions energy: -387.165 where: short stacking energy: -181.745 Base-Backbone interact. energy: -0.157 local terms energy: -175.531558 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -38.255 flat angles C4'-P-C4' energy: -36.618 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -51.489 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: 7, replica: 9 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -576.307853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.307853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.395627 (E_RNA) where: Base-Base interactions energy: -404.773 where: short stacking energy: -179.069 Base-Backbone interact. energy: -0.976 local terms energy: -170.646435 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -38.744 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -53.211 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -514.344381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.344381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.390670 (E_RNA) where: Base-Base interactions energy: -370.463 where: short stacking energy: -146.300 Base-Backbone interact. energy: -0.446 local terms energy: -143.481573 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -42.585 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: 3 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -314.632811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.632811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.731108 (E_RNA) where: Base-Base interactions energy: -191.376 where: short stacking energy: -82.533 Base-Backbone interact. energy: -0.600 local terms energy: -122.754700 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -39.998 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -17.794 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: 501 Temperature: 1.350000 Total energy: -325.982112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.982112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.982112 (E_RNA) where: Base-Base interactions energy: -204.122 where: short stacking energy: -105.698 Base-Backbone interact. energy: -1.106 local terms energy: -120.753434 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -20.784 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 7 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 29180538 moves confirmed later: 32767530 all moves confirmed: 61948068 percent of confirmed moves: 7.743508 current total energy: -583.223519 recalc. total energy: -583.223519 replica 4 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 19495396 moves confirmed later: 20393212 all moves confirmed: 39888608 percent of confirmed moves: 4.986076 current total energy: -598.005708 recalc. total energy: -598.005708 replica 6 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 19457755 moves confirmed later: 20374276 all moves confirmed: 39832031 percent of confirmed moves: 4.979004 current total energy: -565.145385 recalc. total energy: -565.145385 replica 2 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 26568418 moves confirmed later: 29308971 all moves confirmed: 55877389 percent of confirmed moves: 6.984674 current total energy: -538.104578 recalc. total energy: -538.104578 replica 1 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 19010286 moves confirmed later: 19790268 all moves confirmed: 38800554 percent of confirmed moves: 4.850069 current total energy: -535.619091 recalc. total energy: -535.619091 replica 10 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 25365902 moves confirmed later: 27907067 all moves confirmed: 53272969 percent of confirmed moves: 6.659121 current total energy: -538.996341 recalc. total energy: -538.996341 replica 9 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 24478099 moves confirmed later: 26787605 all moves confirmed: 51265704 percent of confirmed moves: 6.408213 current total energy: -510.067477 recalc. total energy: -510.067477 replica 8 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 28159795 moves confirmed later: 31425778 all moves confirmed: 59585573 percent of confirmed moves: 7.448197 current total energy: -403.531968 recalc. total energy: -403.531968 replica 3 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 29359250 moves confirmed later: 32859497 all moves confirmed: 62218747 percent of confirmed moves: 7.777343 current total energy: -289.702660 recalc. total energy: -289.702660 replica 5 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 39469940 moves confirmed later: 45882487 all moves confirmed: 85352427 percent of confirmed moves: 10.669053 current total energy: -208.580896 recalc. total energy: -208.580896 out arg RESULTS//1/SL1-042a52b5_01 Time of doing 8000000 iterations: 5415.266 seconds